Search filters

List of works by Antonio Frontera

"Like-like" tetrel bonding interactions between Sn centres: a combined ab initio and CSD study

scientific article published on 26 June 2019

1,1,2,2-Tetracyanocyclopropane (TCCP) as supramolecular synthon

scientific article published on 17 December 2015

1,2,4,5-tetrazine: an unprecedented micro4-coordination that enhances ability for anion pi interactions.

scientific article

2,5-Furandicarboxylic acid as a linker for lanthanide coordination polymers: the role of heteroaromatic π–π stacking and hydrogen bonding

2-Aminopyrimidine Derivatives Exhibiting Anion-π Interactions: A Combined Crystallographic and Theoretical Study

article published in 2009

3-Picoline Mediated Self-Assembly of M(II)–Malonate Complexes (M = Ni/Co/Mn/Mg/Zn/Cu) Assisted by Various Weak Forces Involving Lone Pair−π, π–π, and Anion···π–Hole Interactions

scientific article published on 03 December 2014

A Cd(ii)-based MOF as a photosensitive Schottky diode: experimental and theoretical studies

scientific article published on 01 August 2017

A Combined Experimental and Theoretical Study of Anion-π Interactions in N6- and N9-Decyladenine Salts

A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyrimidine) Salts

A Combined Theoretical and Cambridge Structural Database Study of π-Hole Pnicogen Bonding Complexes between Electron Rich Molecules and Both Nitro Compounds and Inorganic Bromides (YO2Br, Y = N, P, and As)

scientific article published on 08 April 2014

A Highly Selective Fluorescence Turn-on Probe for Zn2+Based on New Diaryloxadiazole Chelate

A New phenoxido/trifluoroacetato bridged heterometallic NiII2CuII derivative: Structure, EPR interpretation and DFT computation

scholarly article

A Ni(II) derivative incorporating tetradentate Schiff base precursor: Structure, spectral, electrochemical and DFT interpretation

scholarly article

A Ni-based MOF for selective detection and removal of Hg2+ in aqueous medium: a facile strategy

scientific article published on 23 January 2017

A Schiff base platform: structures, sensing of Zn(ii) and PPi in aqueous medium and anticancer activity

scientific article published on 12 July 2017

A Series of Lanthanide-Based Metal-Organic Frameworks Derived from Furan-2,5-dicarboxylate and Glutarate: Structure-Corroborated Density Functional Theory Study, Magnetocaloric Effect, Slow Relaxation of Magnetization, and Luminescent Properties

scientific article published on 30 May 2019

A Strategy to Synthesize Molecular Knots and Links Using the Hydrophobic Effect

scientific article published in 2018

A Theoretical Study of Anion–π Interactions in Seven-Membered Rings

scientific article published on 01 June 2007

A Theoretical ab initio Study of the Capacity of Several Binding Units for the Molecular Recognition of Anions

A Topological Analysis of the Electron Density in Anion-π Interactions

scientific article published on 01 December 2003

A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides

A combined experimental and computational study of supramolecular assemblies in ternary copper(ii) complexes with a tetradentate N4 donor Schiff base and halides

scholarly article in RSC Advances, vol. 4 no. 102, 2014

A combined experimental and computational study of supramolecular assemblies in two photoluminescent cadmium(II) complexes with halosalicylaldimine Schiff bases

A combined experimental and computational study on supramolecular assemblies in hetero-tetranuclear nickel(ii)-cadmium(ii) complexes with N2O4-donor compartmental Schiff bases.

scientific article published in September 2016

A combined experimental and theoretical analysis of the solid-state supramolecular self-assembly of N-(2,4-dichlorophenyl)-1-naphthamide: Synthesis, anticholinesterase potential and molecular docking analysis

scholarly article

A combined experimental and theoretical investigation on the role of halide ligands on the catecholase-like activity of mononuclear nickel(II) complexes with a phenol-based tridentate ligand

scientific article published on 18 November 2013

A combined experimental and theoretical study of the supramolecular self-assembly of Cu(II) malonate complex assisted by various weak forces and water dimer

A combined experimental and theoretical study on supramolecular assemblies in octahedral cobalt(III) salicylaldimine complexes having pendant side arms

A combined experimental and theoretical study on two new dinuclear cadmium(II) Schiff base complexes with selenocyanate-κ-Se

A comparative experimental and theoretical investigation of hydrogen-bond, halogen-bond and π-π interactions in the solid-state supramolecular assembly of 2- and 4-formylphenyl arylsulfonates

scientific article published on 11 June 2018

A crystalline sponge based on dispersive forces suitable for X-ray structure determination of included molecular guests

scientific article published on 14 July 2015

A dodecanuclear copper(ii) cage self-assembled from six dicopper building units

A facile biomimetic catalytic activity through hydrogen atom abstraction by the secondary coordination sphere in manganese(III) complexes

scientific article published on 07 October 2020

A family of [Cu2], [Cu4] and [Cu5] aggregates: alteration of reaction conditions, ancillary bridges and capping anions

A highly selective “ON–OFF” probe for colorimetric and fluorometric sensing of Cu2+ in water

scholarly article in RSC Advances, vol. 7 no. 19, 2017

A methodological analysis for the assessment of non-covalent π interactions

A new benzimidazolium incorporated chemodosimeter affording dual chromogenic and fluorescence switch-on signaling for the selective targeting of cyanide

A new family of Ni4 and Ni6 aggregates from the self-assembly of [Ni2] building units: role of carboxylate and carbonate bridges

scientific article

A new oxo centered basic p-chlorobenzoate bridging heterotrinuclear complex, [Cr2MnO(C7H4O2Cl)6(Py)3]C7H5O2Cl: Synthesis, X-ray crystal structure and theoretical DFT study

A new solvated complex of the uranyl ion (UO22+) with 8-hydroxyquinoline

A novel method for copper(ii) mediated region-selective bromination of aromatic rings under mild conditions

scholarly article in RSC Advances, vol. 6 no. 66, 2016

A novel oxalato bridged supramolecular ternary complex of Cu(II) involving energetically significant π-hole interaction: Experimental and theoretical studies

A rare doubly nitrato and phenoxido bridged trimetallic CuII complex: EPR, antiferromagnetic coupling and theoretical rationalization

scholarly article in RSC Advances, vol. 6 no. 60, 2016

A series of 3D lanthanide coordination polymers decorated with a rigid 3,5-pyridinedicarboxylic acid linker: syntheses, structural diversity, DFT study, Hirshfeld surface analysis, luminescence and magnetic properties

scientific article published on 01 September 2018

A series of hydrogen bond mediated dinuclear nickel(II) complexes with reduced Schiff base ligands: An insight into the nature of their short intermolecular hydrogen bonds ⬇️

scholarly article

A survey of the different roles of polyoxometalates in their interaction with amino acids, peptides and proteins

scientific article

A theoretical ab initio study of [n.n]paracyclophane complexes with cations

A theoretical study of aromaticity in squaramide and oxocarbons

A theoretical study of aromaticity in squaramide complexes with anions

A thorough anion–π interaction study in biomolecules: on the importance of cooperativity effects† †Electronic supplementary information (ESI) available: Fig. 1 and 2, Tables 1–24 and all interactions. See DOI: 10.1039/c5sc01386k.

scientific article published on 5 June 2015

A topological analysis of charge density in complexes between derivatives of squaric acid and ammonium cation

A trigonal prismatic anionic iron(iii) complex of a radical o-iminobenzosemiquinonate derivative: structural and spectral analyses

A versatile chemosensor for the detection of Al and picric acid (PA) in aqueous solution

A versatile chemosensor for the detection of Al3+ and picric acid (PA) in aqueous solution

A versatile quinoxaline derivative serves as a colorimetric sensor for strongly acidic pH

scientific article published on 01 December 2018

Ab Initio Study of [n.n]Paracyclophane (n= 2, 3) Complexes with Cations: Unprecedented Through-Space Substituent Effects

scientific article published on 01 April 2006

Ab initio calculations on zinc porphyrins complexed to amines: geometrical details and NMR chemical shifts

Ab initio investigations of lithium diffusion in single-walled carbon nanotubes

Ab initio investigations of lithium insertion in boron and nitrogen-doped single-walled carbon nanotubes

Adenine as a Halogen Bond Acceptor: A Combined Experimental and DFT Study

Adipato bridged novel hexanuclear Cu(ii) and polymeric Co(ii) coordination compounds involving cooperative supramolecular assemblies and encapsulated guest water clusters in a square grid host: antiproliferative evaluation and theoretical studies

scientific article published on 08 July 2020

Adsorption and Quantification of Volatile Organic Compounds (VOCs) by using Hybrid Magnetic Nanoparticles

scientific article published on 20 August 2018

Aerogen Bonding Interaction: A New Supramolecular Force?

scientific article published on 7 May 2015

Affinity of ferrocene and (1,1′)(3,3′)[3,3]ferrocenophane to cations

Ambiguous reactivity of Li/Cl phosphinidenoid complexes under redox conditions - a novel dichotomy in phosphorus chemistry

scientific article published on 23 December 2016

An experimental and computational investigations of supramolecular anion–π/π–π/π–anion assemblies in mononuclear Zn(II) complexes with a versatile tetradentate N-donor Schiff base ligand

An inorganic–organic hybrid supramolecular framework based on the γ-[Mo8O26]4− cluster and cobalt complex of aspartic acid: X-ray structure and DFT study

scientific article published on 31 March 2019

An unusual nitroso⋯nitroso interaction in the coordination polymer structures of Ni(ii) and Co(ii) complexes with the α,ω-bis(benzotriazoloxy)alkane system

Analyses of supramolecular interactions present in a coordination polymer of Mn(II) with 2-picolinate and 4,4′-Azobis(pyridine)

Analysis of energies of halogen and hydrogen bonding interactions in the solid state structures of vanadyl Schiff base complexes

scholarly article in RSC Advances, vol. 9 no. 9, 2019

Analysis of the contribution of the π-acidity of the s-tetrazine ring in the crystal packing of coordination polymers

Anion Induced Formation of Supramolecular Associations Involving Lone pair−π and Anion−π Interactions in Co(II) Malonate Complexes: Experimental Observations, Hirshfeld Surface Analyses and DFT Studies

scientific article published on 22 February 2012

Anion Recognition by Neutral Chalcogen Bonding Receptors: Experimental and Theoretical Investigation

scientific article published on 01 April 2020

Anion Recognition by Neutral Chalcogen Bonding Receptors: Experimental and Theoretical Investigations

scientific article published on 19 February 2020

Anion dependent supramolecular architectures in Cu(II) complexes containing N2O-donor Schiff-base and 4,4′-bipyridine ligands: Structural analyses and theoretical studies

Anion-dependent structural diversity of cadmium(II) complexes: synthesis, crystal structures, luminescence properties, and unusual C-H/σ supramolecular interactions involving σ-aromatic M2X2cores

Anion-pi interactions in bisadenine derivatives: a combined crystallographic and theoretical study

scientific article published on 14 November 2007

Anion-pi interactions in cyanuric acids: a combined crystallographic and computational study

scientific article published in November 2005

Anion-reliant structural versatility of novel cadmium(II) complexes: Synthesis, crystal structures, photoluminescence properties and exploration of unusual O···S chalcogen bonding involving thiocyanate coligand

Anion-π Catalysis on Fullerenes

scientific article published on 13 September 2017

Anion-π Interactions in Light-Induced Reactions: Role in the Amidation of (Hetero)aromatic Systems with Activated N-Aryloxyamides

scientific article published on 08 August 2019

Anion-π interactions in five-membered rings: a combined crystallographic and ab initio study

Anion-π interactions involving [MX(n)](m-) anions: a comprehensive theoretical study

scientific article published on 10 October 2012

Anion-π, Lone-Pair-π, π-π and Hydrogen-Bonding Interactions in a CuIIComplex of 2-Picolinate and Protonated 4,4′-Bipyridine: Crystal Structure and Theoretical Studies

Anion–π Interactions: Do They Exist?

scientific article published on 01 September 2002

Anion–π interactions in [S4N3]+ rings

Anion–π interactions: must the aromatic ring be electron deficient?

Anion−π Interactions in Four-Membered Rings

scientific article published on 01 May 2009

Anion−π Interactions in Hollow Crystals of a Copper(II)-Cyamelurate Coordination Complex

Anionπ Interactions in Flavoproteins

article

Antiproliferative evaluation and supramolecular association in Mn(II) and Zn(II) bipyridine complexes: Combined experimental and theoretical studies

scientific article published on 20 August 2019

Applicability of the 1H NMR chemical shifts computed by the ab initio/GIAO-HF methodology to the study of geometrical features of Zn-porphyrin dimers

Application of a novel 2D cadmium(II)-MOF in the formation of a photo-switch with a substantial on-off ratio

scientific article

Approximate Additivity of Anion−π Interactions: An Ab Initio Study on Anion−π, Anion−π2and Anion−π3Complexes

scientific article published on 01 October 2005

Asymmetric Hydrogenation of Seven-Membered C=N-containing Heterocycles and Rationalization of the Enantioselectivity

scientific article published on 22 June 2016

Asymmetric [N-I-N]+ halonium complexes

scientific article published on 24 June 2020

Back Cover: On the Importance of Nonbonding Donor-Acceptor Interactions Involving PO2 . Radicals: An ab Initio Study (ChemPhysChem 16/2017)

Benzyl Dihydrazone versus Thiosemicarbazone Schiff Base: Effects on the Supramolecular Arrangement of Cobalt Thiocyanate Complexes and the Generation of CoN6 and CoN4 S2 Coordination Spheres

scholarly article by Ghodrat Mahmoudi et al published 24 October 2017 in European Journal of Inorganic Chemistry

Bioactive Heterometallic Cu-Zn Complexes with Potential Biomedical Applications

scientific article published on 17 October 2018

Bipolar behaviour of salt-bridges: a combined theoretical and crystallographic study

Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors

Both end-on and end-to-end azide bridged tetranuclear ferromagnetic nickel(ii) Schiff base complexes

Cadmium(ii) complexes containing N,N′-dimethylviolurate as ligand or counteranion: synthesis, characterization, crystal structures and DFT study

scholarly article in RSC Advances, vol. 5 no. 14, 2015

Can lone pair-π and cation-π interactions coexist? A theoretical study

Carbodiphosphorane mediated synthesis of a triflyloxyphosphonium dication and its reactivity towards nucleophiles.

scientific article published on 23 February 2017

Carboxylate Coordination Assisted Aggregation for Quasi-Tetrahedral and Partial-Dicubane [Cu4] Coordination Clusters

Catecholase activity, DNA binding and cytotoxicity studies of a Cu(ii) complex of a pyridoxal schiff base: synthesis, X-ray crystal structure, spectroscopic, electrochemical and theoretical studies

scholarly article in RSC Advances, vol. 6 no. 90, 2016

Cation-π and anion-π interactions

Cation-π versus anion-π interactions: a comparative ab initio study based on energetic, electron charge density and aromatic features

Cation-π vs anion-π interactions: a complete π-orbital analysis

article by Carolina Garau et al published November 2004 in Chemical Physics Letters

Cationic 5-phosphonio-substituted N-heterocyclic carbenes

scientific article published on 23 June 2016

Cation−π versus Anion−π Interactions: Energetic, Charge Transfer, and Aromatic Aspects

Chalcogen 'like-like' Interactions Involving Trisulphide and Triselenide Compounds: A Combined CSD and Ab Initio Study

scientific article published on 19 March 2018

Charge-Assisted Chalcogen Bonds: CSD and DFT Analyses and Biological Implication in Glucosidase Inhibitors

scientific article published on 19 March 2020

Charge-assisted triel bonding interactions in solid state chemistry: A combined computational and crystallographic study

Chelate ring stacking interactions in the supramolecular assemblies of Zn(ii)and Cd(ii) coordination compounds: a combined experimental and theoretical study

Cis–trans isomerism in diphenoxido bridged dicopper complexes: role of crystallized water to stabilize the cis isomer, variation in magnetic properties and conversion of both into a trinuclear species

scientific article published on 01 October 2012

Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes

Competition between Halogen Bonding and π-Hole Interactions Involving Various Donors: The Role of Dispersion Effects

scientific article published on 12 August 2015

Competition between lone pair-π, halogen-π and triel bonding interactions involving BX3 (X = F, Cl, Br and I) compounds: an ab initio study

article

Complexes of Zinc(II) withN-Imidazolyl- andN-Pyrazolylpyrimidine Donor Ligands: Synthesis, Crystal Structures, and Theoretical Study

Computational study of anion recognition based on tetrel and hydrogen bonding interaction by calix[4]pyrrole derivatives

Concurrent aerogen bonding and lone pair/anion–π interactions in the stability of organoxenon derivatives: a combined CSD and ab initio study

scientific article published on 01 November 2017

Concurrent agostic and tetrel bonding interactions in lead(ii) complexes with an isonicotinohydrazide based ligand and several anions

scientific article published on 01 March 2016

Conformational preferences and self-template macrocyclization of squaramide-based foldable modules.

scientific article published in April 2004

Controlled scrambling reactions to polyphosphanes via bond metathesis reactions

scientific article published on 17 October 2019

Cooperative influence of pseudohalides and ligand backbone of Schiff-bases on nuclearity and stereochemistry of cobalt(iii) complexes: experimental and theoretical investigation

scientific article published on 25 October 2017

Cooperativity in multiple unusual weak bonds

Coordination Behavior of Chelidamic Acid With VV, NiII, FeIII, and CaII: Syntheses, X-ray Characterization and DFT Studies

Coordination Polymers Based on Phthalic Acid and Aminopyrazine Ligands: On the Importance of N⁻H···π Interactions

scientific article published on 13 February 2018

Coordination complexes exhibiting anion...pi interactions: synthesis, structure, and theoretical studies

scientific article published on 28 May 2008

Copper-Assisted Hemiacetal Synthesis: A CuIIChain Obtained by a One-Step in situ Reaction of Picolinaldehyde

article by Piu Dhal et al published 10 June 2014 in European Journal of Inorganic Chemistry

Correction to "Selective Metal-Ligand Bond-Breaking Driven by Weak Intermolecular Interactions: From Metamagnetic Mn(III)-Monomer to Hexacyanoferrate(II)-Bridged Metamagnetic Mn2Fe Trimer"

scientific article published on 14 July 2020

Correction: A crystalline sponge based on dispersive forces suitable for X-ray structure determination of included molecular guests

Correction: Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of thiosemicarbazone complexes of Mn+ ions (n = 2, 3; M = Ni, Cd, Mn, Co and Cu)

Correction: Two types of nitrito support for μ4-oxido-bridged [Cu4] complexes: synthesis, crystal structures, magnetic properties and DFT analysis

scientific article published on 01 May 2015

Corrigendum: The Bright Future of Unconventional σ/π-Hole Interactions

scientific article published on 13 October 2015

Counterintuitive affinity of [2.2]paracyclophane to cations

Counterintuitive interaction of anions with benzene derivatives

Counterintuitive substituent effect of the ethynyl group in ion-pi interactions

scientific article published in September 2009

Cover Feature: Halogen and Chalcogen Bond Energies Evaluated Using Electron Density Properties (ChemPhysChem 1/2020) ⬇️

scholarly article

Cover Feature: S⋅⋅⋅Sn Tetrel Bonds in the Activation of Peroxisome Proliferator-Activated Receptors (PPARs) by Organotin Molecules (Chem. Eur. J. 62/2018)

Cover Picture: On the Versatility of BH2 X (X=F, Cl, Br, and I) Compounds as Halogen-, Hydrogen-, and Triel-Bond Donors: An Ab Initio Study (ChemPhysChem 20/2016)

Crystal engineering with coordination compounds of 2,6-dicarboxy-4-hydroxypyridine and 9-aminoacridine fragments driven by different nature of the face-to-face π⋯π stacking

Crystal engineering with coordination compounds of NiII, CoII, and CrIII bearing dipicolinic acid driven by the nature of the noncovalent interactions

Crystal structures and DFT calculations of new chlorido-dimethylsulfoxide-M(III) (M = Ir, Ru, Rh) complexes with the N-pyrazolyl pyrimidine donor ligand: kinetic vs. thermodynamic isomers

scientific article published in May 2014

Crystal structures of N6-modified-aminoacid/peptide nucleobase analogs: hybrid adenine–glycine and adenine–glycylglycine molecules

Crystallographic and Theoretical Evidence of Anion–π and Hydrogen-Bonding Interactions in a Squaramide–Nitrate Salt

Cu(II)–N6-Alkyladenine Complexes: Synthesis, X-ray Characterization and Magnetic Properties

DABCO-Induced Self-Assembly of a Trisporphyrin Double-Decker Cage: Thermodynamic Characterization and Guest Recognition

scientific article published on 01 April 2006

DABCO-directed self-assembly of bisporphyrins (DABCO=1,4-diazabicyclo[2.2.2]octane).

scientific article published in March 2005

Dangling and Hydrolyzed Ligand Arms in [Mn3] and [Mn6] Coordination Assemblies: Synthesis, Characterization, and Functional Activity.

scientific article published on 15 February 2017

Definition of the chalcogen bond (IUPAC Recommendations 2019)

Design of Lead(II) Metal-Organic Frameworks Based on Covalent and Tetrel Bonding

scientific article published on 22 October 2015

Design of a dual sensing highly selective cyanide chemodosimeter based on pyridinium ring chemistry

Designed synthesis and DFT study of R22(8) motifs in the solid state structures of trinuclear cobalt complexes of N2O2 donor Schiff bases using dicarboxylic acids as bridging co-ligands

scholarly article published in March 2024

Differences in Nuclearity, Molecular Shapes, and Coordination Modes of Azide in the Complexes of Cd(II) and Hg(II) with a “Metalloligand” [CuL] (H2L = N,N′-Bis(salicylidene)-1,3-propanediamine): Characterization in Solid and in Solutions, and T

scientific article published on 06 November 2012

Different nature of the interactions between anions and HAT(CN)6: from reversible anion-π complexes to irreversible electron-transfer processes (HAT(CN)6 = 1,4,5,8,9,12-hexaazatriphenylene).

scientific article published on 7 February 2013

Dinuclear and heptanuclear nickel(II) complexes: Anion coordination induced ligand arm hydrolysis and aggregation around a nickel(II) core

article published in 2013

Directionality of π-holes in nitro compounds

scientific article published on 01 January 2015

Diverse structural assemblies of U-shaped hydrazinyl-sulfonamides: experimental and theoretical analysis of non-covalent interactions stabilizing solid state conformations

Donor–acceptor interactions in tri(phosphonio)methanide dications [(Ph3P)2CP(X)Ph2]2+ (X = H, Me, CN, NCS, OH, Cl, OTf, F)

scientific article published on 01 November 2017

Double group-transfer reactions: a theoretical (AM1) approach

Dual Binding Mode ofs-Triazine to Anions and Cations

scientific article published on 01 June 2003

Dual cation and anion acceptor molecules. The case of the (eta6-C6H6)(eta6C6F6)Cr0 complex

scientific article published on 31 March 2007

EPR interpretation, magnetism and biological study of a Cu(II) dinuclear complex assisted by a schiff base precursor

scientific article

EPR, DFT and electrochemical interpretation of a Cu(II) derivative incorporating a Schiff base precursor

scholarly article

Effect of a methyl group on the spontaneous resolution of a square-pyramidal coordination compound: crystal packing and conglomerate formation

Effect of temperature and ligand protonation on the electronic ground state in Cu(ii) polymers having unusual secondary interactions: a magnetic and catechol oxidase study

article published in 2018

Electronic Structure of N2P2 Four-Membered Rings and the Effect of Their Ligand Coordination to M(CO)5 (Cr, Mo, and W)

Electronic structure of N₂P₂ four-membered rings

scientific article published on 05 March 2014

Electrostatically enhanced F⋯F interactions through hydrogen bonding, halogen bonding and metal coordination: an ab initio study

scientific article published on 01 July 2016

Energetic vs Synergetic Stability: A Theoretical Study

scientific article published on 01 April 2009

Energetically favorable anti-electrostatic hydrogen bonded cationic clusters in Ni(II) 3,5-dimethylpyrazole complexes: Anticancer evaluation and theoretical studies

Enhanced Photosensitive Schottky Diode Behavior of Pyrazine over 2-Aminopyrimidine Ligand in Copper(II)-Phthalate MOFs: Experimental and Theoretical Rationalization

scientific article published on 15 August 2018

Estimating ring strain energies in small carbocycles by means of the Bader’s theory of ‘atoms-in-molecules’

article

Estimation of conventional C-Hπ (arene), unconventional C-Hπ (chelate) and C-Hπ (thiocyanate) interactions in hetero-nuclear nickel(ii)-cadmium(ii) complexes with a compartmental Schiff base.

scientific article

Experimental and Computational Study of Counterintuitive ClO4–···ClO4– Interactions and the Interplay between π+–π and Anion···π+ Interactions

Experimental and Theoretical Study of Aromaticity Effects in the Solid State Architecture on Squaric Acid Derivatives

Experimental and computational investigations of the photosensitive Schottky barrier diode property of an azobenzene based small organic molecule

Experimental and theoretical studies on the coordination chemistry of the N1-hexyl substituted pyrimidines (uracil, 5-fluorouracil and cytosine)

scientific article published on 01 June 2013

Experimental and theoretical study of N1-hexylcytosine and N1-hexylcytosinium nitrate: the crucial role of hydrophobic and anion–π interactions

Experimental and theoretical study of thymine and cytosine derivatives: the crucial role of weak noncovalent interactions

Experimental and theoretical study of weak intermolecular interactions in crystalline tertiary squaramides

Experimental observation and theoretical investigation of a novel Cd(ii) complex with π-hole interactions involving nitro groups

article published in 2015

Exploiting 1,4-naphthoquinone and 3-iodo-1,4-naphthoquinone motifs as anion binding sites by hydrogen or halogen-bonding interactions

scientific article published on 15 July 2019

Exploration of CH⋯π interactions involving the π-system of pseudohalide coligands in metal complexes of a Schiff-base ligand

Exploration of photocatalytic activity of an end-on azide bridged one-dimensional cadmium(II) Schiff base complex for the degradation of organic dye in visible light

scholarly article by Sumit Roy et al published January 2017 in Polyhedron

Exploration of unconventional π–hole and C–H⋯H–C types of supramolecular interactions in a trinuclear Cd(ii) and a heteronuclear Cd(ii)–Ni(ii) complex and experimental evidence for preferential site selection of the ligand by 3d and 4d met

scholarly article in RSC Advances, vol. 6 no. 45, 2016

Exploring the coordinative adaptation and molecular shapes of trinuclear CuM(II) (M = Zn/Cd) complexes derived from salen type Schiff bases: structural and theoretical studies

scientific article published on 2 March 2016

Feasibility of Single-Walled Carbon Nanotubes as Materials for CO2 Adsorption: A DFT Study

Fluorescent Lipid Nanoparticles as Biomembrane Models for Exploring Emerging Contaminant Bioavailability Supported by Density Functional Theory Calculations

scientific article published on 31 May 2016

Fluorescent sensing of Al 3+ by benzophenone based Schiff base chemosensor and live cell imaging applications: Impact of keto-enol tautomerism

article by Barnali Naskar et al published February 2017 in Sensors and Actuators B

Formation of a water-mediated assembly of two neutral copper(ii) Schiff base fragments with a Cu2(NCS)4 moiety: exploration of non-covalent C–H⋯π(bimetallo ring) interactions

Formation of an imidazoliumyl-substituted [(LC)4P4]4+ tetracation and transition metal mediated fragmentation and insertion reaction (LC = NHC)

scientific article published on 30 May 2019

From monomers to polymers: steric and supramolecular effects on dimensionality of coordination architectures of heteroleptic mercury(ii) halogenide–tetradentate Schiff base complexes

Frontispiece: Adsorption and Quantification of Volatile Organic Compounds (VOCs) by using Hybrid Magnetic Nanoparticles

H-Bonded anion-anion complex trapped in a squaramido-based receptor.

scientific article

H-Bonded anion–anion complexes in fentanyl citrate polymorphs and solvates

scientific article published on 05 December 2018

Halide Ion Mediated Aldehyde-Amine Condensation Leading to Schiff-base and Cyclized Non-Schiff-base Ligand Complexes of CdII: A Combined Experimental and Theoretical Investigation

Halogen and Chalcogen Bond Energies Evaluated Using Electron Density Properties

scientific article published on 11 December 2019

Halogen bonding effects on the outcome of reactions at metal centres

scientific article published on 01 February 2019

Halogen bonding versuschalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

Halogen bonds in Protein-Nucleic Acid recognition

scientific article published on 24 June 2020

Halogenhalogen interactions in decahalo-closo-carboranes: CSD analysis and theoretical study

scientific article published on 01 March 2020

Heteronuclear cobalt(iii)/sodium complexes with salen type compartmental Schiff base ligands: methylene spacer regulated variation in nuclearity

scientific article published on 7 December 2017

High-level Ab initio study of anion-pi interactions in pyridine and pyrazine rings coordinated to Ag(I).

scientific article published in February 2008

Host–Guest Supramolecular Interactions in the Coordination Compounds of 4,4′-Azobis(pyridine) with MnX2 (X = NCS–, NCNCN–, and PF6–): Structural Analyses and Theoretical Study

scientific article published on 24 January 2012

Hydrogen Bond versus Halogen Bond in HXOn (X = F, Cl, Br, and I) Complexes with Lewis Bases

Hydrogen Bond, π-π, and CH-π Interactions Governing the Supramolecular Assembly of Some Hydrazone Ligands and Their MnIIComplexes - Structural and Theoretical Interpretation

Hydrogen bonding versus π-interactions: their key competition in sildenafil solvates

article

Hydrogen- and halogen-bond cooperativity in determining the crystal packing of dihalogen charge-transfer adducts: a study case from heterocyclic pentatomic chalcogenone donors

article published in 2017

Hydrogen-bond assisted stabilization of the less favored conformation of a tridentate Schiff base ligand in dinuclear nickel(II) complex: An experimental and theoretical study

article published in 2010

Hydrothermal synthesis, X-ray structure and DFT and magnetic studies of a (H2SiW12O40)2− based one-dimensional linear coordination polymer

scientific article published on 01 May 2015

Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study

scientific article published on 29 September 2021

Importance of C–H⋯π interactions in stabilizing the syn/anti arrangement of pendant alkoxy side arms in two manganese(iv) Schiff base complexes: exploration of catechol oxidase and phenoxazinone synthase like activities

Importance of R-CF3···O Tetrel Bonding Interactions in Biological Systems.

scientific article

Importance of chelate–chelate stacking interactions in crystal structures of square pyramidal copper(II) complexes with two distinct chelating bidentate ligands

Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through a proton transfer mechanism

scholarly article in RSC Advances, vol. 5 no. 89, 2015

In-vitro prediction of the membranotropic action of emerging organic contaminants using a liposome-based multidisciplinary approach

scientific article published on 10 June 2020

Induced-Polarization Energy Map:  A Helpful Tool for Predicting Geometric Features of Anion-π Complexes

scientific article published on 01 November 2007

Influence of 2-Amino-4-methylpyridine and 2-Aminopyrimidine Ligands on the Malonic Acid-Cu(II) System: Insights through Supramolecular Interactions and Photoresponse Properties

scientific article published on 31 December 2019

Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies

Influence of ancillary ligands on preferential geometry and biomimetic catalytic activity in manganese(III)-catecholate systems: A combined experimental and theoretical study

scientific article published on 24 August 2017

Influence of para substituents in controlling photophysical behavior and different non-covalent weak interactions in zinc complexes of a phenol based "end-off" compartmental ligand.

scientific article published on 3 November 2015

Influence of ring size on the strength of carbon bonding complexes between anions and perfluorocycloalkanes

scientific article published in September 2014

Inorganic–organic hybrid materials based on PbBr2 and pyridine–hydrazone blocks – structural and theoretical study

scholarly article in RSC Advances, vol. 6 no. 65, 2016

Insight into structural topology and supramolecular assembly of tetrahydrocarbazole-carbonitrile: On the importance of noncovalent interactions and urease inhibitory profile

scientific article published in 2023

Interaction of positively and negatively charged aromatic hydrocarbons with benzene and triphenylene: Towards a model of pure organic insulators

Internal rotation in squaramide and related compounds. A theoretical ab initio study

Interplay Between Cation-π, Anion-π and π-π Interactions

scientific article published on 01 December 2006

Interplay between Edge-to-Face Aromatic and Hydrogen-Bonding Interactions

scientific article published on 11 June 2008

Interplay between anion-π and hydrogen bonding interactions

scientific article published on 01 January 2009

Interplay between cation-π and hydrogen bonding interactions

Interplay between cation–π and hydrogen bonding interactions: Are non-additivity effects additive?

Interplay between ion–π and Ar/π Van der Waals interactions

Intramolecular Noncovalent Carbon Bonding Interaction Stabilizes the cis Conformation in Acylhydrazones

scientific article published on 19 September 2018

Intramolecular Spodium Bonds in Zn(II) Complexes: Insights from Theory and Experiment

scientific article published on 25 September 2020

Intramolecular noncovalent force in cyclic amidines: nonbonded interaction between carbon atoms and heteroatoms

Introducing Supramolecular Interactions into Robust Bis(tetrabromocatecholate) Chelated Manganese(III) Systems and Biomimetic Catalytic Activity

Iodonium complexes of the tertiary amines quinuclidine and 1-ethylpiperidine

scientific article

Iridium(III) coordination of N(6) modified adenine derivatives with aminoacid chains

scientific article published on 18 January 2020

Is the Use of Diffuse Functions Essential for the Properly Description of Noncovalent Interactions Involving Anions? ⬇️

scientific article published on March 19, 2013

Isolation of Azadiphosphiridines and Diphosphenimines by Cycloaddition of Azides and a Cationic Diphosphene

scientific article

Isolation of Azadiphosphiridines and Diphosphenimines by Cycloaddition of Azides and a Cationic Diphosphene

Joining of trinuclear (CuL)2M (M = MnII and CdII) nodes by 1,3- and 1,4-benzenedicarboxylate linkers: positional isomeric effect on co-crystallization

Kinetics and mechanism of the oxidation of hydroxylamine by a {Mn3O4}4+ core in aqueous acidic media

scientific article published on 18 August 2011

Ligand-Flexibility Controlled and Solvent-Induced Nuclearity Conversion in CuII-Based Catecholase Models: A Deep Insight Through Combined Experimental and Theoretical Investigations

Lithium diffusion in single-walled carbon nanotubes: a theoretical study

Lone pair–π vs. σ-hole–π interactions in bromine head-containing oxacalix[2]arene[2]triazines

scholarly article by Muhammad Moazzam Naseer et al published 2018 in CrystEngComm

Long-Range Effects in Anion-π Interactions: Their Crucial Role in the Inhibition Mechanism ofMycobacterium TuberculosisMalate Synthase

scientific article published on 16 April 2014

MII-Malonate Complexes (M = Mg, Cu, Ni and Co) Characterized by Layered Structures: Experimental Observation, Hirshfeld Surface Analysis and Theoretical Study

MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions

article published in 2008

MP2 study of anion–π complexes of trifluoro-s-triazine with tetrahedral and octahedral anions

MP2 study of cation-(pi)n-pi interactions (n = 1-4).

scientific article published on August 2006

MP2 study of cooperative effects between cation–π, anion–π and π–π interactions

MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides.

scientific article

Macrocyclic complexes based on [N⋯I⋯N]+ halogen bonds

Magneto-structural and theoretical study of the weak interactions in a Mn(II) complex with a very unusual N,O-chelating coordination mode of 2-aminoterephthalate

Melamine-mediated self-assembly of a Cu(II)–methylmalonate complex assisted by π+–π+ and anti-electrostatic H-bonding interactions

Metallomacrocycles as anion receptors: combining hydrogen bonding and ion pair based hosts formed from Ag(i) salts and flexible bis- and tris-pyrimidine ligands

scientific article published on 01 May 2013

Metal–organic and supramolecular lead(ii) networks assembled from isomeric nicotinoylhydrazone blocks: the effects of ligand geometry and counter-ion on topology and supramolecular assembly

article published in 2016

Metal–organic architectures driven by a multifunctional 6-aminouracil spacer: structures, noncovalent interactions, and conductivity ⬇️

scholarly article

Methylene spacer regulated variation in conformation of tetradentate N2O2 donor Schiff bases trapped in manganese(iii) complexes

Methylene spacer regulated variation in molecular and crystalline architectures of cobalt(iii) complexes with reduced Schiff base ligands: a combined experimental and theoretical study

scientific article published on 10 July 2019

Mixed-ligand complexes of zinc(II) with 1,1-dicyanoethylene-2,2-dithiolate and N-donor ligands: A combined experimental and theoretical study

scholarly article published in July 2018

Modulation in π⋯π, cation⋯π and C–H⋯H–C interactions varying the counter anions in square planar nickel(II) Schiff base complexes: A combined experimental and theoretical study

Modulation of coordination in pincer-type isonicotinohydrazone Schiff base ligands by proton transfer

Molecular and crystalline architectures based on HgI2: from metallamacrocycles to coordination polymers

Molecular and supramolecular recognition patterns in ternary copper(II) or zinc(II) complexes with selected rigid-planar chelators and a synthetic adenine-nucleoside

scientific article published on 13 November 2019

Molecular electrostatic potential and "atoms-in-molecules" analyses of the interplay between π-hole and lone pair···π/X-H···π/metal···π interactions

scientific article

Molecular recognition of nucleotides in water by scorpiand-type receptors based on nucleobase discrimination.

scientific article

Mononuclear and dinuclear trimethylplatinum(iv) iodide complexes of 3-substituted pyridines

Multicomponent Supramolecular Assemblies of Melamine and α-Hydroxycarboxylic Acids: Understanding the Hydrogen Bonding Patterns and Their Physicochemical Consequences

NO3- anions can act as Lewis acid in the solid state

scientific article published on 21 February 2017

Nature of noncovalent carbon-bonding interactions derived from experimental charge-density analysis

scientific article published on 22 June 2015

New 1,8-naphthyridine-based probes for the selective fluorescence signalling of toxic cadmium: synthesis, photophysical studies and molecular modelling

article

New Chlorido(dimethyl sulfoxide)iridium(III) Complexes with N6-Substituted Adenines - Kinetic N(7) versus Thermodynamic N(9) Coordinated Adenine Isomers

scholarly article by Angel García-Raso et al published 12 November 2010 in European Journal of Inorganic Chemistry

New chloride-dimethylsulfoxide-iridium(III) complex with histaminium

scholarly article by Yolanda Lagos et al published December 2015 in Polyhedron

New pyridoxal based chemosensor for selective detection of Zn2+: Application in live cell imaging and phosphatase activity response

article by Senjuti Mandal et al published February 2017 in Journal of Photochemistry and Photobiology A

Ni-Catalysed Intramolecular [4+4]-cycloadditions of bis-dienes towards eight-membered fused bicyclic systems: a combined experimental and computational study

Nickel(II) based homo- vs heterometallic 1D coordination polymers derived from a novel 6-aminouracil building block: Structures, topologies, non-covalent interactions, magnetism, and antibacterial activity

scholarly article published in October 2018

Nitropyridine-1-Oxides as Excellent π-Hole Donors: Interplay between σ-Hole (Halogen, Hydrogen, Triel, and Coordination Bonds) and π-Hole Interactions

scientific article published on 12 July 2019

Noble Gas Bonding Interactions Involving Xenon Oxides and Fluorides

scientific article published on 28 July 2020

Non-covalent sp3carbon bonding with ArCF3is analogous to CH–π interactions

scientific article published on 01 October 2014

Non-covalent tetrel bonding interactions in hemidirectional lead(ii) complexes with nickel(ii)-salen type metalloligands

Nuclearity versus oxidation state in the catalytic efficiency of MnII/III azo Schiff base complexes: computational study on supramolecular interactions and phenoxazinone synthase-like activity

Nucleophilic iodonium interactions (NIIs) in 2-coordinate iodine(i) and silver(i) complexes

scientific article

OPLS all-atom force field for squaramides and squaric acid

OPLS all‐atom force field for carbohydrates

article

Observation of novel oxygen⋯oxygen interaction in supramolecular assembly of cobalt(iii) Schiff base complexes: a combined experimental and computational study

scholarly article in RSC Advances, vol. 5 no. 89, 2015

Observation of π-hole interactions in the solid state structures of three new copper(II) complexes with a tetradentate N4 donor Schiff base: Exploration of their cytotoxicity against MDA-MB 468 cells

On the Importance of CH/π and CH⋅⋅⋅HC Interactions in the Solid State Structure of 15-Lipoxygenase Inhibitors Based on Eugenol Derivatives

scientific article published on 26 May 2015

On the Importance of Halogen–Halogen Interactions in the Solid State of Fullerene Halides: A Combined Theoretical and Crystallographic Study

On the Importance of Nonbonding Donor-Acceptor Interactions Involving PO2. Radicals: An ab Initio Study

scientific article

On the Importance of Noncovalent Carbon-Bonding Interactions in the Stabilization of a 1D Co(II) Polymeric Chain as a Precursor of a Novel 2D Coordination Polymer

scientific article published on 13 June 2016

On the Importance of π-Hole Beryllium Bonds: Theoretical Study and Biological Implications

scientific article published on 7 March 2017

On the Mechanism of Lithiation of Hydric Aromatics: Direct NMR Evidence for Short H−Li Contacts in Mixed Aggregates1

article

On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors

scientific article published on 18 October 2013

On the Role of Water as a Catalyst in Prebiotic Chemistry

scientific article published on 27 January 2020

On the Versatility of BH2 X (X=F, Cl, Br, and I) Compounds as Halogen-, Hydrogen-, and Triel-Bond Donors: An Ab Initio Study

scientific article

On the Versatility of BH2 X (X=F, Cl, Br, and I) Compounds as Halogen-, Hydrogen-, and Triel-Bond Donors: An Ab Initio Study

On the directionality of anion-π interactions.

scientific article

On the importance of Pb⋯X (X = O, N, S, Br) tetrel bonding interactions in a series of tetra- and hexa-coordinated Pb(ii) compounds

On the importance of anion-π interactions in the mechanism of sulfide:quinone oxidoreductase

scientific article published on 31 July 2013

On the importance of antiparallel C O⋯C–F interactions in N 1 -(3-hydroxypropyl)-5-fluorouracilate–Hg(II) complex: A combined X-ray and DFT study

On the importance of antiparallel π–π interactions in the solid state of isatin-based hydrazides

On the importance of non covalent interactions in the structure of coordination Cu(ii) and Co(ii) complexes of pyrazine- and pyridine-dicarboxylic acid derivatives: experimental and theoretical views

On the importance of tetrel bonding interactions in lead(ii) complexes with (iso)nicotinohydrazide based ligands and several anions

scientific article published on 01 June 2016

On the importance of the inclusion of the basis set superposition error counterpoise correction during optimization of ion-π complexes

On the importance of unprecedented lone pair-salt bridge interactions in Cu(II)-malonate-2-amino-5-chloropyridine-perchlorate ternary system.

scientific article

On the importance of π-hole spodium bonding in tricoordinated Hg<sup>II</sup> complexes

scientific article published on 15 December 2020

On the nature of M–CO(lone pair)⋯π(arene) interactions in the solid state of fluorinated oxaphosphirane complexes

On the preferences of five-membered chelate rings in coordination chemistry: insights from the Cambridge Structural Database and theoretical calculations

scientific article published on 01 April 2019

On the relationship between ring strain energies and ‘atoms-in-molecules’ properties in N2P2 rings

One pot synthesis of two cobalt(iii) Schiff base complexes with chelating pyridyltetrazolate and exploration of their bio-relevant catalytic activities

scholarly article in RSC Advances, vol. 8 no. 49, 2018

Pb⋯X (X = N, S, I) tetrel bonding interactions in Pb(ii) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations

Pnicogen–π complexes: theoretical study and biological implications

scientific article published on 19 September 2012

Pnictogen-bonding catalysis: brevetoxin-type polyether cyclizations

scientific article published on 25 June 2020

Polymorphism in secondary squaramides: on the importance of π-interactions involving the four membered ring

Predicting Directed Lithiations by Means of MNDO-Determined Agostic Interaction Parameters and Proximity Features. Peri Lithiation of Polyhydric Phenolic Compounds

article published in 1995

Predicting Experimental Complexation-Induced Changes in1H NMR Chemical Shift for Complexes between Zinc-Porphyrins and Amines Using the ab Initio/GIAO-HF Methodology

scientific article published on 01 February 2002

Predicting experimental complexation-induced changes in NMR chemical shift for complexes between metalloporphyrins and ligands using the Ab initio/GIAO-HF methodology

Preparation, Solid-State Characterization, and Computational Study of a Crown Ether Attached to a Squaramide

scientific article published on 01 April 2005

Primary Anion−π Catalysis and Autocatalysis

scientific article published on 13 December 2018

Pseudohalides regulated diverse helicity in copper(II) coordination polymers derived from a bis(aminoethoxy) ligand

Putting anion-π interactions into perspective

scientific article published on 16 September 2011

Quadrupole moment versus Molecular Electrostatic Potential: Strange behavior of ethynyl-substituted benzenes

Quantification of Aromaticity in Oxocarbons: The Problem of the Fictitious “Nonaromatic” Reference System

Quantification of aromaticity in oxocarbons: the problem of the fictitious "nonaromatic" reference system

scientific article published on 01 January 2002

Quantifying conventional C–H⋯π(aryl) and unconventional C–H⋯π(chelate) interactions in dinuclear Cu(ii) complexes: experimental observations, Hirshfeld surface and theoretical DFT study

RCH3···O Interactions in Biological Systems: Are They Trifurcated H-Bonds or Noncovalent Carbon Bonds?

RI-MP2 and MPWB1K Study of π–Anion−π′ Complexes: MPWB1K Performance and Some Additivity Aspects

scientific article published on 16 August 2011

RNAs' uracil quartet model with a non-essential metal ion

scientific article published on 15 March 2011

Radical cation (C˙+–π) and radical anion (A˙−–π) interactions with aromatic rings: energetic, orbitalic and spin density considerations

scientific article published on 19 August 2011

Radicalradical chalcogen bonds: CSD analysis and DFT calculations

scientific article published on 28 May 2020

Raise the anchor! Synthesis, X-ray and NMR characterization of 1,3,5-triazinanes with an axial tert-butyl group

scientific article published on 19 August 2020

Rational Design, Synthesis, and Application of a New Receptor for the Molecular Recognition of Tricarboxylate Salts in Aqueous Media

scientific article published on 01 September 2006

Rationalization of Noncovalent Interactions within Six New MII/8-Aminoquinoline Supramolecular Complexes (MII = Mn, Cu, and Cd): A Combined Experimental and Theoretical DFT Study

Reaction of Cu(II) Chelates with Uranyl Nitrate to Form a Coordination Complex or H-Bonded Adduct: Experimental Observations and Rationalization by Theoretical Calculations

scientific article published on 20 October 2020

Reconciling experiment and theory in the use of aryl-extended calix[4]pyrrole receptors for the experimental quantification of chloride-π interactions in solution.

scientific article published on 22 April 2015

Recurrent supramolecular motifs in discrete complexes and coordination polymers based on mercury halides: prevalence of chelate ring stacking and substituent effects

Regium-π bonds: An Unexplored Link between Noble Metal Nanoparticles and Aromatic Surfaces

scientific article published on 9 March 2018

Regium-π vs Cation-π Interactions in M2 and MCl (M = Cu, Ag and Au) Complexes with Small Aromatic Systems: An ab Initio Study

Relation between the catalytic efficiency of the synthetic analogues of catechol oxidase with their electrochemical property in the free state and substrate-bound state

scientific article

Relevant Anion-π Interactions in Biological Systems: The Case of Urate Oxidase

scientific article published on 01 January 2011

Relevant Anion-π Interactions in Biological Systems: The Case of Urate Oxidase

Relevant and unprecedented C–H/σ supramolecular interactions involving σ-aromatic M2X2 cores

scientific article published on 01 April 2014

Reversible switching of the electronic ground state in a pentacoordinated Cu(II) complex

scientific article published in September 2013

Role of ligand backbone of tridentate Schiff-base on complex nuclearity and bio-relevant catalytic activities of zinc(II) complexes: Experimental and theoretical investigations

Salt-bridge–π (sb–π) interactions at work: associative interactions of sb–π, π–π and anion–π in Cu(ii)-malonate–2-aminopyridine–hexafluoridophosphate ternary system

Screening polymorphism in a Ni(ii) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies

Selective Metal-Ligand Bond-Breaking Driven by Weak Intermolecular Interactions: From Metamagnetic Mn(III)-Monomer to Hexacyanoferrate(II)-Bridged Metamagnetic Mn2Fe Trimer

scientific article published on 28 May 2020

Selective and Reversible Fluoride Complexation from Water by a Cyclic Tri(phosphonio)methanide Dication

scientific article

Selective and Reversible Fluoride Complexation from Water by a Cyclic Tri(phosphonio)methanide Dication

Self-Assembled Molecular Complexes and Coordination Polymers of CdII, Hexamine, and Monocarboxylates: Structural Analysis and Theoretical Studies of Supramolecular Interactions

Self-assembly cavitand precisely recognizing hexafluorosilicate: a concerted action of two coordination and twelve CH⋯F bonds

scientific article published on 01 October 2013

Self-assembly hexanuclear metallacontainer hosting halogenated guest species and sustaining structure of 3D coordination framework

article

Self-assembly of [2]rotaxane exploiting reversible Pt(II)- pyridine coordinate bonds.

scientific article published on 30 April 2004

Self-assembly of amphiphilic aryl-squaramides in water driven by dipolar π-π interactions

scientific article published on 08 January 2020

Self-assembly synthesis, structure, topology, and magnetic properties of a mononuclear Fe(iii)-violurate derivative: a combined experimental and theoretical study.

scientific article

Self-assembly, binding, and dynamic properties of heterodimeric porphyrin macrocycles.

scientific article published in August 2005

Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: theoretical prediction <i>via</i> DFT study

scientific article published on 10 December 2020

Seven and eight-coordinate Fe(III) complexes containing pre-organized ligand 1,10-phenanthroline-2,9-dicarboxylic acid: Solvent effects, supramolecular interactions and DFT calculations

scholarly article

Simultaneous Interaction of Tetrafluoroethene with Anions and Hydrogen-Bond Donors: A Cooperativity Study

scientific article published on 01 April 2009

Small Cycloalkane (CN)2CC(CN)2Structures Are Highly Directional Non-covalent Carbon-Bond Donors

scientific article published on 15 July 2014

Solid-state inclusion of C60 and C70 in a co-polymer induced by metal–ligand coordination of a Zn–porphyrin cage with a bis-pyridyl perylene derivative

Solid-state supramolecular architectures of a series of Hg( ii ) halide coordination compounds based on hydroxyl-substituted Schiff base ligands

scientific article published in 2019

Solvent driven structural topologies involving unconventional O H(methanol)⋯π contact and anti-cooperative HB⋯anion-π⋯HB assemblies with unusual enclathration of dual guest (H2O)4 cores in Mn(II) and Ni(II) coordination compounds: Antiproliferative

scientific article published in 2021

Solvent-Triggered Cis/Trans Isomerism in Cobalt Dioxolene Chemistry: Distinguishing Effects of Packing on Valence Tautomerism

scientific article published on 25 August 2016

Solvent-controlled construction of manganese(II) complexes with 4-acetylpyridine nicotinoylhydrazone ligand

scientific article published in November 2015

Solvent-driven structural topologies in phenanthroline-based co-crystals of Zn(<scp>ii</scp>) involving fascinating infinite chair-like {[(bzH)<sub>4</sub>Cl<sub>2</sub>]<sup>2−</sup>}<sub><i>n</i></sub> assemblies and unconventional layered infinit

scientific article published in 2022

Solvent-driven structural topology involving energetically significant intra- and intermolecular chelate ring contacts and anticancer activities of Cu(ii) phenanthroline complexes involving benzoates: experimental and theoretical studies

scholarly article in RSC Advances, vol. 9 no. 29, 2019

Spodium bonds: noncovalent interactions involving group 12 of elements

scientific article published on 15 June 2020

Squaramide as a binding unit in molecular recognition

Squaramido-based receptors: applicability of molecular interaction potential to molecular recognition of polyalkylammonium compounds

Structural and energetic features of single-walled carbon nanotube junctions: a theoretical ab initio study

Structural basis for molecular recognition, theoretical studies and anti-bacterial properties of three bis-uracil derivatives

Structural characterization, recognition patterns and theoretical calculations of long-chain N-alkyl substituted purine and pyrimidine bases as ligands: On the importance of anion–π interactions

Structural diversity and non-covalent interactions in Cd(II) and Zn(II) complexes derived from 3,5-dinitrobenzoic acid and pyridine: Experimental and theoretical aspects

Structural topologies involving energetically significant antiparallel π-stacking and unconventional N(nitrile)⋯π(fumarate) contacts in dinuclear Zn(<scp>ii</scp>) and polymeric Mn(<scp>ii</scp>) compounds: antiproliferative evaluation and theoretic

scientific article published in 2022

Structure and Binding Energy of Anion−π and Cation−π Complexes: A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods

scientific article published on 01 May 2005

Structure guided or structure guiding? Mixed carbon/hydrogen bonding in a bis-Schiff base of N-allyl isatin

Structures, Photoresponse Properties, and Biological Activity of Dicyano-Substituted 4-Aryl-2-pyridone Derivatives

scientific article published on 22 April 2019

Structures, photoresponse properties and DNA binding abilities of 4-(4-pyridinyl)-2-pyridone salts

scholarly article in RSC Advances, vol. 9 no. 17, 2019

Substituent Effects in Multivalent Halogen Bonding Complexes: A Combined Theoretical and Crystallographic Study

scientific article published on 22 December 2017

Substituent effects in cation–π interactions revisited: a general approach based on intrinsic properties of the arenes

scientific article published on 01 January 2014

Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study ⬇️

scientific article published on October 13, 2011

Substituent effects in ion-pi interactions: fine-tuning via the ethynyl group

scientific article published on 01 February 2010

Supramolecular Assembly of Metal Complexes by (Aryl)I⋯dz2[PtII] Halogen Bond

scientific article published on 02 April 2020

Supramolecular Self-Assembly of M-IDA Complexes Involving Lone-Pair···π Interactions: Crystal Structures, Hirshfeld Surface Analysis, and DFT Calculations [H2IDA = iminodiacetic acid, M = Cu(II), Ni(II)]

Supramolecular architectures of Mn(NCS)2 complexes with N'-(1-(pyridin-4-yl)ethylidene)picolinohydrazide and N'-(phenyl(pyridin-4-yl)methylene)isonicotinohydrazide

scientific article published in November 2020

Supramolecular assemblies involving anion–π and lone pair–π interactions: experimental observation and theoretical analysis

Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions

scientific article published in April 2010

Supramolecular assembly of a 2D coordination polymer bearing pyridine-N-oxide-2,5-dicarboxylic acid and copper ion: X-ray crystallography and DFT calculations ⬇️

scholarly article

Supramolecular association in Cu(II) and Co(II) coordination complexes of 3,5-dimethylpyrazole: Experimental and theoretical studies

scholarly article

Supramolecular association involving nitrile–nitrile interactions in polymeric Mn(II) coordination complexes: A combined experimental and theoretical study

scholarly article

Supramolecular interactions through lone pair(lp)–π and hydrogen bonding in cobalt(III) and manganese(II) derivatives of N,N′-dimethylvioluric acid: A combined experimental and theoretical study

scholarly article by Rupak Banik et al published August 2015 in Inorganica Chimica Acta

Supramolecular nanotubes based on halogen bonding interactions: cooperativity and interaction with small guests

scientific article published on 01 May 2017

Supramolecularly Regulated Ligands for Asymmetric Hydroformylations and Hydrogenations

scientific article published on 26 June 2015

Surface Modification of Pseudoboehmite-Coated Aluminum Plates with Squaramic Acid Amphiphiles

scientific article published on 03 September 2019

Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiWO]: a synthetic, structural and computational investigation

scientific article published on 17 October 2018

Surprising behaviour of M–CO(lone pair)⋯π(arene) interactions in the solid state of fluorinated oxaphosphirane complexes

Synchronized On/Off Switching of Four Binding Sites for Water in a Molecular Solomon Link

Synchronized On/Off Switching of Four Binding Sites for Water in a Molecular Solomon Link

scientific article published on 07 May 2019

Synergistic Anion-(π) n-π Catalysis on π-Stacked Foldamers

scientific article published on 2 April 2018

Syntheses of four new asymmetric Schiff bases and their Cu(II) complexes: Theoretical calculations to rationalize the packing of molecules in the crystals

scholarly article published in May 2018

Syntheses, crystal structures and density functional theory investigations of copper(ii) complexes bearing tridentate Schiff base ligands derived from 8-aminoquinoline

article published in 2015

Syntheses, structures, properties and DFT study of hybrid inorganic–organic architectures constructed from trinuclear lanthanide frameworks and Keggin-type polyoxometalates

scientific article published on 01 January 2014

Synthesis and Crystal Structures of μ-Oxido- and μ-Hydroxido-Bridged Dinuclear Iron(III) Complexes with an N2O Donor Ligand - A Theoretical Study on the Influence of Weak Forces on the Fe-O-Fe Bridging Angle

Synthesis and Investigation of Solid- and Solution-State Structures of Nickel(II) Complexes with 1,3-Dimethyl-5-(arylazo)-6-aminouracil

Synthesis and crystal structures of three new lead(II) isonicotinoylhydrazone derivatives: Anion controlled nuclearity and dimensionality

article published in 2017

Synthesis and structure of 1,3-dimethyl-5-( p -sulfonamide-phenylazo)-6-aminouracil and its Ni(II) complex: Topological insights and investigation for noncovalent interactions

Synthesis and supramolecular self-assembly of thioxothiazolidinone derivatives driven by H-bonding and diverse π–hole interactions: A combined experimental and theoretical analysis

Synthesis, Characterization, DFT Study, Catechol Oxidase and Phenoxazinone Synthase Like Activities of Two New Manganese(IV) Schiff Base Complexes

Synthesis, Structures, and DFT Study of CuBr Based Coordination Polymers via in Situ Reduction of Copper(II)

Synthesis, Substitution, and Oxidation of Imidazole-2-thione Based Tricyclic 1,4-Dihydro-1,4-diphosphinines

Synthesis, X-ray Characterization and Density Functional Theory (DFT) Studies of Two Polymorphs of the α,α,α,α, Isomer of Tetra-p-Iodophenyl Tetramethyl Calix[4]pyrrole: On the Importance of Halogen Bonds

scientific article published on 10 January 2020

Synthesis, X-ray characterization and DFT studies of N-benzimidazolyl-pyrimidine–M(ii) complexes (M = Cu, Co and Ni): the prominent role of π-hole and anion–π interactions

Synthesis, X-ray characterization and DFT studies of bis-N-imidazolylpyrimidine salts: the prominent role of hydrogen bonding and anion–π interactions

Synthesis, X-ray characterization and DFT study of a novel Fe(III)–pyridine-2,6-dicarboxylic acid N -oxide complex with unusual coordination mode

Synthesis, X-ray characterization and computational Studies of N-imidazolyl and N-pyrazolyl pyrimidine derivatives

Synthesis, X-ray characterization and computational studies of Cu(ii) complexes of N-pyrazolyl pyrimidine

scientific article published on 01 August 2012

Synthesis, X-ray characterization and regium bonding interactions of a trichlorido(1-hexylcytosine)gold(iii) complex

scientific article published on 26 February 2020

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of Zn(ii) and Cd(ii) complexes based on isonicotinoylhydrazone ligand

article

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of thiosemicarbazone complexes of Mn+ ions (n = 2, 3; M = Ni, Cd, Mn, Co and Cu)

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(ii) complexes

Synthesis, X-ray structure analysis and computational studies of novel bis(thiocarbamoyl) disulfides with non-covalent S⋯N and S⋯S interactions

Synthesis, X‐ray characterization and density functional theory studies of N 6 ‐benzyl‐N 6 ‐methyladenine–M(II) complexes (M = Zn, Cd): The prominent role of π–π, C–H···π and anion–π interactions

Synthesis, characterization and DFT study on two copper(II) complexes with a naphthalene-based Schiff base: Examples of stronger chelate–chelate interactions than those reported for classical π–π complexes

Synthesis, crystal structure, antimicrobial screening and density functional theory calculation of nickel(II), cobalt(II) and zinc(II) mononuclear Schiff base complexes

Synthesis, crystal structure, magnetic property and DFT calculations of an unusual dinuclear μ2-alkoxido bridged iron(iii) complex

scientific article published on 11 July 2013

Synthesis, crystal structures, magnetic properties and DFT calculations of nitrate and oxalate complexes with 3,5 dimethyl-1-(2′-pyridyl)-pyrazole-Cu(ii)

scholarly article in RSC Advances, vol. 5 no. 56, 2015

Synthesis, reactivity, X-ray characterization and docking studies of N7/N9-(2-pyrimidyl)-adenine derivatives

scientific article published on 22 October 2019

Synthesis, structural and DFT interpretation of a Schiff base assisted Mn(III) derivative

scholarly article

Synthesis, structural characterization, theoretical calculations and catecholase mimetic activity of manganese-Schiff base complexes

Synthesis, structural topologies and anticancer evaluation of phenanthroline-based 2,6-pyridinedicarboxylato Cu(II) and Ni(II) compounds

scientific article published in 2022

Synthesis, structure and DFT study of a chelidamic acid based Cu coordination polymer: On the importance of π–π interactions and hexameric water clusters

Synthesis, structure, and binding properties of lipophilic cavitands based on a calix[4]pyrrole-resorcinarene hybrid scaffold

scientific article published on 30 May 2014

Synthesis, structure, magnetic property and self-assembly of two double end-on azide bridged ferromagnetic nickel(II) complexes with distinct bidentate blocking ligands: A combined experimental and theoretical study

Synthesis, structure, physicochemical characterization and theoretical evaluation of non-covalent interaction energy of a polymeric copper(II)-hydrazone complex

Synthesis, structure, solution and DFT studies of a pyrazine-bridged binuclear Cu(II) complex: On the importance of noncovalent interactions in the formation of crystalline network

Synthesis, structures, and investigation of noncovalent interactions of 1,3-dimethyl-5-(4ʹ/3ʹ-pyridylazo)-6-aminouracil and their Ni(II) complexes

S⋅⋅⋅Sn Tetrel Bonds in the Activation of Peroxisome Proliferator-Activated Receptors (PPARs) by Organotin Molecules

scientific article published on 31 October 2018

Tetranuclear MnII /ZnII and Novel Azido-Bridged Chair-Shaped Heptanuclear CdII Compounds: The Effect of Metal Ion and Coordination Mode of the Azide Group on the Structure of the Products

Tetranuclear manganese(II) complexes of hydrazone and carbohydrazone ligands: Synthesis, crystal structures, magnetic properties, Hirshfeld surface analysis and DFT calculations

article published in 2016

Tetrel Bonding Interactions

scientific article

Tetrel Bonding Interactions in Perchlorinated Cyclopenta- and Cyclohexatetrelanes: A Combined DFT and CSD Study

Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide

scientific article published on 04 September 2020

Tetrel bonding interactions at work: Impact on tin and lead coordination compounds

scholarly article

Tetrel-Bonding Interaction: Rediscovered Supramolecular Force?

scientific article published on 02 October 2013

The Effect of Guest Metal Ions on the Reduction Potentials of Uranium(VI) Complexes: Experimental and Theoretical Investigations

scientific article published on 28 January 2020

The Mouse in a Trap: Observation of a C(sp3)–F···F–C(sp3) Interaction in a Discrete CFC Pair by the Crystal Sponge Method

The N-atom in [N(PR3)2]+ cations (R = Ph, Me) can act as electron donor for (pseudo) anti-electrostatic interactions

The Role of the Ethynyl Substituent on the π–π Stacking Affinity of Benzene: A Theoretical Study ⬇️

scientific article published on December 22, 2010

The bright future of unconventional σ/π-hole interactions

scientific article published on 26 June 2015

The crucial role of chelate-chelate stacking interactions in the crystal structure of a square planar copper(II) complex

The development of a promising photosensitive Schottky barrier diode using a novel Cd(ii) based coordination polymer

scientific article

The first X-ray structure of a silver–nucleotide complex: interaction of ion Ag(i) with cytidine-5′-monophosphate

The first mixed-ligand coordination compound involving 8-aminoquinoline and pyridine-2,6-dicarboxylate: synthesis, X-ray crystal structure, and DFT studies

The influence of H-bonding on the 'ambidentate' coordination behaviour of the thiocyanate ion to Cd(II): a combined experimental and theoretical study

scientific article published on 9 April 2014

The resonance model in amides: a combined crystallographic and ab initio investigation

The role of unconventional stacking interactions in the supramolecular assemblies of Hg(ii) coordination compounds

article published in 2016

The role of π-π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds

scientific article published on 25 January 2019

Theoretical Study on Cooperativity Effects between Anion-π and Halogen-Bonding Interactions

scientific article published on 18 August 2011

Theoretical Study on the Dual Behavior of XeO3and XeF4toward Aromatic Rings: Lone Pair-π versus Aerogen-π Interactions

scientific article published on 02 October 2015

Theoretical ab Initio Study on Cooperativity Effects between Nitro π‐hole and Halogen Bonding Interactions

scientific article published on 10 April 2019

Theoretical ab initio study of anion–π interactions in inorganic rings

Theoretical ab initio study of lone pair and anion–π interactions in fluorinated tropolones

Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions

Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions

Theoretical and Crystallographic Study of Lead(IV) Tetrel Bonding Interactions

scientific article published on 01 April 2019

Theoretical and Crystallographic Study of the Dual σ/π Anion Binding Affinity of Quinolizinylium Cation

scientific article published on 01 November 2008

Theoretical and crystallographic study of edge-to-face aromatic interactions between pyridine moieties and benzene

Theoretical study on σ- and π-hole carboncarbon bonding interactions: implications in CFC chemistry

scientific article published on 16 November 2016

Thermodynamic characterization of halide-π interactions in solution using "two-wall" aryl extended calix[4]pyrroles as model system

scientific article published on 17 February 2014

Three mononuclear octahedral cobalt(III) complexes with salicylaldimine Schiff bases: Synthesis, characterization, phenoxazinone synthase mimicking activity and DFT study on supramolecular interactions

Towards N,P-Doped π-Extended PAHs - A One-Pot Synthesis to Diannulated 1,4,2-Diazaphospholium Triflate Salts

scientific article published on 30 April 2020

Towards design strategies for anion–π interactions in crystal engineering

Trinuclear and tetranuclear adduct formation between sodium perchlorate and copper(II) complexes of salicylaldimine type ligands: Structural characterization and theoretical investigation

Triple-bridged ferromagnetic nickel(ii) complexes: A combined experimental and theoretical DFT study on stabilization and magnetic coupling

scientific article published on 01 May 2014

Tuning of the anion–π interaction

Two Polymorphic Forms of a Six-Coordinate Mononuclear Cobalt(II) Complex with Easy-Plane Anisotropy: Structural Features, Theoretical Calculations, and Field-Induced Slow Relaxation of the Magnetization.

scientific article published on 8 August 2016

Two Zinc(II)-Based Metal Complexes of New Pyrimidine Derived Ligand: Anion-Dependent Structural Variations and Charge Transport Property Analysis

Two mixed-ligand cadmium(ii) compounds bearing 5-nitrosopyrimidine and N-donor aromatic blocks: self-assembly generation, structural and topological features, DFT studies, and Hirshfeld surface analysis

Two new copper and nickel complexes of pyridine-2,6-dicarboxylic acid N-oxide and their proton transferred salts: Solid state and DFT insights

Two types of nitrito support for μ4-oxido-bridged [Cu4] complexes: synthesis, crystal structures, magnetic properties and DFT analysis

scientific article published on 01 April 2015

Understanding the Forces That Govern Packing: A Density Functional Theory and Structural Investigation of Anion−π–Anion and Nonclassical C–H···Anion Interactions

scientific article published on 13 September 2012

Unexpected Nonadditivity Effects in Anion−π Complexes

scientific article published on 13 June 2011

Unexpected chalcogen bonds in tetravalent sulfur compounds

scientific article published on 20 May 2019

Unprecedented structural variations in trinuclear mixed valence Co(II/III) complexes: theoretical studies, pnicogen bonding interactions and catecholase-like activities

scientific article published on February 2015

Unraveling the dual character of sulfur atoms in a series of Hg(ii) coordination polymers containing bis(4-pyridyl)disulfide

Unravelling the electronic nature of C-FO-C non-covalent interaction in proteins and small molecules in the solid state

scientific article published on 04 November 2020

Unveiling NO2π···CC π–hole interactions: A combined computational and crystallographic study

Unveiling the effects of the in situ generated arene anion radical and imine radical on catecholase like activity: a DFT supported experimental investigation

scientific article

Use of metalloligands [CuL] (H2L = salen type di-Schiff bases) in the formation of heterobimetallic copper(II)-uranyl complexes: photophysical investigations, structural variations, and theoretical calculations

scientific article published on 20 June 2013

Utility of Three-Coordinate Silver Complexes Toward the Formation of Iodonium Ions

Valence tautomerism induced nucleophilic ipso substitution in a coordinated tetrabromocatecholate ligand and diverse catalytic activity mimicking the function of phenoxazinone synthase

Valence-Tautomerism-Driven Aromatic Nucleophilic Substitution in Cobalt-Bound Tetrabromocatecholate Ligands - Influence of Positive Charge at the Ligand Backbone on Phenoxazinone Synthase Activity

Very Long-Range Effects: Cooperativity between Anion-π and Hydrogen-Bonding Interactions

scientific article published on 01 September 2009

Weak C−H/π Interaction Participates in the Diastereoselectivity of a Host−Guest Complex in the Presence of Six Strong Hydrogen Bonds

scientific article published on 01 April 2003

Werner type clathrates involving guest benzoic acid and benzoate in discrete Mn(II) hosts: Experimental and theoretical studies

X-ray Crystal Structure of a Metalled Double-Helix Generated by Infinite and Consecutive C*-AgI -C* (C*:N1 -Hexylcytosine) Base Pairs through Argentophilic and Hydrogen Bond Interactions

scientific article

Zinc(ii) complexes with uncommon aminal and hemiaminal ether derivatives: synthesis, structure, phosphatase activity and theoretical rationalization of ligand and complex formation

scholarly article by Suranjana Purkait et al published 2018 in New Journal of Chemistry

Zn(II) and Co(II) derivatives anchored with scorpionate precursor: Antiproliferative evaluation in human cancer cell lines

scientific article published on 23 October 2019

closo-Carboranes as dual CHπ and BHπ donors: theoretical study and biological significance

scientific article published on 01 September 2019

pH Dependent Formation of Unprecedented Water–Bromide Cluster in the Bromide Salts of PTP Assisted by Anion−π Interactions: Synthesis, Structure, and DFT Study

s-Tetrazine as a new binding unit in molecular recognition of anions

π-Hole Interactions Involving Nitro Aromatic Ligands in Protein Structures

scientific article published on 17 September 2019

π-Hole aerogen bonding interactions

scientific article

π-Hole···dz2[PtII] Interactions with Electron-Deficient Arenes Enhance the Phosphorescence of PtII-Based Luminophores

scientific article published on 09 June 2020

π–hole interactions at work: crystal engineering with nitro-derivatives

article published in 2017

σ-Hole Opposite to a Lone Pair: Unconventional Pnicogen Bonding Interactions between ZF3 (Z=N, P, As, and Sb) Compounds and Several Donors

scientific article published on 23 March 2016

σ-Hole halogen bonding interactions in a mixed valence cobalt(iii/ii) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(iii) complex: a theoretical insight

Paulina is supported by:

About Paulina

Help