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List of works by Antonio Bauzá

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

scientific article published on 17 December 2015

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 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 Strategy to Synthesize Molecular Knots and Links Using the Hydrophobic Effect

scientific article published in 2018

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 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 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 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 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 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 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 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

Aerogen Bonding Interaction: A New Supramolecular Force?

scientific article published on 7 May 2015

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

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–π interactions in [S4N3]+ rings

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

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

scientific article published on 22 June 2016

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

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

Cationic 5-phosphonio-substituted N-heterocyclic carbenes

scientific article published on 23 June 2016

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

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

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

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: 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

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

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

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

scientific article published on 22 October 2015

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

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

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

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

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

scientific article published on 01 July 2016

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 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

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

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

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

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

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

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 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

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

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

scientific article published on 25 September 2020

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

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

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

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

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

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

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

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

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 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

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

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

scientific article

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

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

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

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

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

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?

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

scientific article

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

scientific article

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

scientific article published on 15 July 2014

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-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

Structural and Theoretical Evidence of the Depleted Proton Affinity of the N3-Atom in Acyclovir

article

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

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

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

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, 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 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 Cu(ii) complexes of N-pyrazolyl pyrimidine

scientific article published on 01 August 2012

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

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

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

scientific article published on 31 October 2018

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 Interaction: Rediscovered Supramolecular Force?

scientific article published on 02 October 2013

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

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

article published in 2016

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 of anion–π interactions in inorganic rings

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

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

scientific article published on 16 November 2016

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

Towards design strategies for anion–π interactions in crystal engineering

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 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

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

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

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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

Weak interactions within nitryl halide heterodimers

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

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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

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

π-Hole aerogen bonding interactions

scientific article

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

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