List of works - Alvaro Muñoz-Castro

A chemical-biological evaluation of rhodium(I) N-heterocyclic carbene complexes as prospective anticancer drugs.

scientific article published on 15 November 2013

A study on the versatility of metallacycles in host-guest chemistry: interactions in halide-centered hexanuclear copper(II) pyrazolate complexes

scientific article published on 01 July 2014

All-metal σ-antiaromaticity in dimeric cluster anion {[CuGe9Mes]2}4

scientific article published on 13 May 2020

Alternation of aromatic-nonaromatic rings in belt-like structures. The behavior of [6.8](3)cyclacene in magnetic fields.

scientific article published in July 2015

An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene

scientific article published in 2021

Antenna effect by organometallic chromophores in bimetallic d-f complexes

scientific article published on 9 August 2013

Antibacterial Activities of Azole Complexes Combined with Silver Nanoparticles.

scientific article

Application of a planar superatom model on [Hg(5)(C(CF(3))(2))]. Bonding and magnetic response considerations into a five-fold d(10)-d(10) metal cycle

scientific article published on 01 April 2014

Aromatic and antiaromatic spherical structures: use of long-range magnetic behavior as an aromatic indicator for bare icosahedral [Al@Al12]- and [Si12]2- clusters.

scientific article

Aromatic character of [Au13]5+ and [MAu12]4+/6+ (M = Pd, Pt) cores in ligand protected gold nanoclusters - interplay between spherical and planar σ-aromatics

scientific article published on 07 November 2019

Aromaticity introduced by antiferromagnetic ligand mediated metal–metal interactions. Insights from the induced magnetic response in [Cu6(dmPz)6(OH)6]

Axis-dependent magnetic behavior of C60 and C60(10+). consequences of spherical aromatic character

scientific article published on 01 June 2015

Bonding and magnetic response properties of several toroid structures. Insights of the role of Ni2S2 as a building block from relativistic density functional theory calculations.

scientific article published on 15 September 2011

Canonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents

scientific article published on 18 August 2017

Catalytic aspects of metallophthalocyanines adsorbed on gold-electrode. Theoretical exploration of the binding nature role

scientific article published on 17 October 2016

Cluster-bound nitriles do not click with organic azides: unexpected formation of imino complexes of the [Re(6)(mu(3)-Se)(8)](2+) core-containing clusters

scientific article published on 01 January 2010

Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations

scientific article published on 19 June 2017

Computational Study of 13C NMR Chemical Shift Anisotropy Patterns in C20H10 and [C20H10]4-. Insights into Their Variation upon Planarization and Formation of Concentric Aromatic Species in the Smaller Isolated-Pentagon Structural Motif

scientific article published on 20 March 2017

Coordination Polymers Containing 1,3-Phenylenebis-((1H-1,2,4-triazol-1-yl)methanone) Ligand: Synthesis and ε-Caprolactone Polymerization Behavior.

scientific article published on 10 November 2017

Cyclic trinuclear copper(I), silver(I), and gold(I) complexes: a theoretical insight

scientific article published on 01 January 2015

D6h -Au42 Isomer: A Golden Aromatic Toroid Involving Superatomic π-Orbitals that Follow the Hückel (4n+2)π rule.

scientific article

Does H4SO5 exist?

scientific article published on 21 June 2017

Doping the cage. Re@Au11Pt and Ta@Au11Hg, as novel 18-ve trimetallic superatoms displaying a doped icosahedral golden cage

scientific article published on 6 January 2017

Eclipsed- and Staggered-[Ge18Pd3{EiPr3}6]2- (E = Si, Sn): Positional Isomerism in Deltahedral Zintl Clusters.

scientific article

Electron count and electronic structure of bare icosahedral Au32 and Au33 ionic nanoclusters and ligated derivatives. Stable models with intermediate superatomic shell fillings

scientific article published on 10 September 2020

Electronic delocalization, energetics, and optical properties of tripalladium ditropylium halides, [Pd(3)(C(7)H(7))(2)X(3)](1-) (X = Cl(-), Br(-), and I(-)).

scientific article published in April 2010

Evaluation of Hollow Golden Icosahedrons: Bonding and Spherical Aromatic Properties of [Au11 E]3- Superatoms (E=Se and Te) from Relativistic DFT calculations, Persistent Structures?

scientific article published on 3 November 2016

Evaluation of arene ruthenium(II) N-heterocyclic carbene complexes as organometallics interacting with thiol and selenol containing biomolecules

scientific article published on 14 November 2012

Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations

scientific article published on 24 October 2016

Formation of Spherical Aromatic Endohedral Metallic Fullerenes. Evaluation of Magnetic Properties of M@C28 (M = Ti, Zr, and Hf) from DFT calculations

scientific article

Geometrically specific imino complexes of the [Re6(μ3-Se)8]2+ core-containing clusters.

scientific article published on 5 November 2010

Helicenes as Molecular Tweezers in the Formation of Cation-π Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations

article

Induced magnetic field in sp-hybridized carbon rings: analysis of double aromaticity and antiaromaticity in cyclo[2N]carbon allotropes

scientific article published on 20 April 2020

Influence of Ag(+) on the Magnetic Response of [2.2.2]Paracyclophane: NMR Properties of a Prototypical Organic Host for Cation Binding Based on DFT Calculations.

scientific article published on 26 June 2015

Inside a superatom: the M7q (M=Cu, Ag, q=1+, 0, 1-) case.

scientific article published in February 2010

Magnetic Response of Aromatic Rings Under Rotation: Aromatic Shielding Cone of Benzene Upon Different Orientations of the Magnetic Field

scientific article

Magnetic response properties of gaudiene - a cavernous and aromatic carbocage

scientific article published on 29 June 2016

Metal containing cryptands as hosts for anions: evaluation of Cu(I)···X and π···X interactions in halide-tricopper(I) complexes through relativistic DFT calculations

scientific article published on 01 July 2015

Molecular Helmholtz coils

scientific article published on 01 July 2019

Nature of the excited state of triangulo silver N-heterocyclic carbenes. Insights from relativistic DFT calculations

scientific article

On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations.

scientific article

On the formation of spherical aromatic endohedral buckminsterfullerene. Evaluation of M@C60 (M = Cr, Mo, W) from relativistic DFT calculations

scientific article published on 19 June 2020

Organic Azide and Auxiliary-Ligand-Free Complexes of Coinage Metals Supported by N-Heterocyclic Carbenes

scientific article published on 18 December 2019

Oxidative Perhydroxylation of [closo-B12H12]2− to the Stable Inorganic Cluster Redox System [B12(OH)12]2−/.−: Experiment and Theory

article

Pi-donor/acceptor effect on Lindqvist type polyoxomolibdates because of various multiple-bonded nitrogenous ligands

scientific article published on 27 June 2007

Shielding cone behavior in the spherical aromatic He@C606-: origin of the record for the most shielded encapsulated 3He nucleus and comparison to He@C706

scientific article published on 25 October 2019

Spherical Aromaticity of All-Metal [Bi@In8 Bi12 ]3-/5- Clusters

scientific article published on 30 January 2020

Spin-orbit effects on a gold-based superatom: a relativistic Jellium model.

scientific article published on 9 December 2011

Spin-orbit effects on electronic delocalization. Aromaticity in a discrete square tetrapalladium sandwich complex.

scientific article published in April 2010

Survey of long d10-d10 metallophilic contacts in four-membered rings of Ag(I) and Au(I) supported by carbene-pyrazole mixed ligands

scientific article published on 20 August 2012

Synthesis and characterization of N-heterocyclic carbene-MOEt<sub>2</sub> complexes (M = Cu, Ag, Au). Analysis of solvated auxiliary-ligand free [(NHC)M]<sup>+</sup> species

scientific article published on 06 January 2021

Tellurium(0) as a ligand: synthesis and characterization of 2-pyridyltellurolates of platinum(II) and structures of [Pt{2-Te-3-(R)C5H3N}2Te(PR'3)] (R = H or Me).

scientific article published in May 2010

Th@C86, Th@C82, Th@C80, and Th@C76: role of thorium encapsulation in determining spherical aromatic and bonding properties on medium-sized endohedral metallofullerenes

scientific article published on 19 October 2020

The bonding situation in heteromultimetallic carbonyl complexes

scientific article published on 09 November 2020

The pseudo-π model of the induced magnetic field: fast and accurate visualization of shielding and deshielding cones in planar conjugated hydrocarbons and spherical fullerenes

scientific article published on 01 March 2019

The shielding cone in spherical aromatic structures: insights from models for spherical 2(N + 1)2 aromatic fullerenes

scientific article

The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations

scientific article published on 16 October 2020

The usefulness of energy decomposition schemes to rationalize host-guest interactions

scientific article published on 20 November 2020

Theoretical insights into the adsorption of neutral, radical and anionic thiophenols on gold(111).

scientific article

Toward the Formation of N-Heterocyclic-Carbene-Protected Gold Clusters of Various Nuclearities. A Comparison with Their Phosphine-Protected Analogues from Density Functional Theory Calculations

scientific article published on 06 October 2020

Toward the synthetic control of the HOMO-LUMO gap in binuclear systems: insights from density functional calculations.

scientific article published in May 2010

Tri-metallic deltahedral Zintl ions: experimental and theoretical studies of the novel dimer [(Sn6Ge2Bi)2]4-

scientific article published on 01 March 2012

Triple 1D[triple bond, length as m-dash]1D superatomic bonding. Au22(dppo)6 as a Π4- and Δ2-triply bonded cluster based on Au11 assembled units

scientific article published on 20 December 2019

What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host-guest interactions

scientific article published on 19 August 2020

[(Me3 Si)Si]3 EtGe9 Pd(PPh3 ), a Pentafunctionalized Deltahedral Zintl Cluster: Synthesis, Structure, and Solution Dynamics

scientific article published on 31 May 2016

[Au12(SR)6]2-, As Smaller 8-electron Gold Nanocluster Retaining an SP3-core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations.

scientific article published on 26 April 2018

[Ge9{Si(SiMe3)3}3{SnPh3}]: a tetrasubstituted and neutral deltahedral nine-atom cluster

scientific article published on 23 July 2012

List of works by Alvaro Muñoz-Castro

A chemical-biological evaluation of rhodium(I) N-heterocyclic carbene complexes as prospective anticancer drugs.

A study on the versatility of metallacycles in host-guest chemistry: interactions in halide-centered hexanuclear copper(II) pyrazolate complexes

All-metal σ-antiaromaticity in dimeric cluster anion {[CuGe9Mes]2}4

Alternation of aromatic-nonaromatic rings in belt-like structures. The behavior of [6.8](3)cyclacene in magnetic fields.

An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene

Antenna effect by organometallic chromophores in bimetallic d-f complexes

Antibacterial Activities of Azole Complexes Combined with Silver Nanoparticles.

Application of a planar superatom model on [Hg(5)(C(CF(3))(2))]. Bonding and magnetic response considerations into a five-fold d(10)-d(10) metal cycle

Aromatic and antiaromatic spherical structures: use of long-range magnetic behavior as an aromatic indicator for bare icosahedral [Al@Al12]- and [Si12]2- clusters.

Aromatic character of [Au13]5+ and [MAu12]4+/6+ (M = Pd, Pt) cores in ligand protected gold nanoclusters - interplay between spherical and planar σ-aromatics

Aromaticity introduced by antiferromagnetic ligand mediated metal–metal interactions. Insights from the induced magnetic response in [Cu6(dmPz)6(OH)6]

Axis-dependent magnetic behavior of C60 and C60(10+). consequences of spherical aromatic character

Bonding and magnetic response properties of several toroid structures. Insights of the role of Ni2S2 as a building block from relativistic density functional theory calculations.

Canonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents

Catalytic aspects of metallophthalocyanines adsorbed on gold-electrode. Theoretical exploration of the binding nature role

Cluster-bound nitriles do not click with organic azides: unexpected formation of imino complexes of the [Re(6)(mu(3)-Se)(8)](2+) core-containing clusters

Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations

Computational Study of 13C NMR Chemical Shift Anisotropy Patterns in C20H10 and [C20H10]4-. Insights into Their Variation upon Planarization and Formation of Concentric Aromatic Species in the Smaller Isolated-Pentagon Structural Motif

Coordination Polymers Containing 1,3-Phenylenebis-((1H-1,2,4-triazol-1-yl)methanone) Ligand: Synthesis and ε-Caprolactone Polymerization Behavior.

Cyclic trinuclear copper(I), silver(I), and gold(I) complexes: a theoretical insight

D6h -Au42 Isomer: A Golden Aromatic Toroid Involving Superatomic π-Orbitals that Follow the Hückel (4n+2)π rule.

Does H4SO5 exist?

Doping the cage. Re@Au11Pt and Ta@Au11Hg, as novel 18-ve trimetallic superatoms displaying a doped icosahedral golden cage

Eclipsed- and Staggered-[Ge18Pd3{EiPr3}6]2- (E = Si, Sn): Positional Isomerism in Deltahedral Zintl Clusters.

Electron count and electronic structure of bare icosahedral Au32 and Au33 ionic nanoclusters and ligated derivatives. Stable models with intermediate superatomic shell fillings

Electronic delocalization, energetics, and optical properties of tripalladium ditropylium halides, [Pd(3)(C(7)H(7))(2)X(3)](1-) (X = Cl(-), Br(-), and I(-)).

Evaluation of Hollow Golden Icosahedrons: Bonding and Spherical Aromatic Properties of [Au11 E]3- Superatoms (E=Se and Te) from Relativistic DFT calculations, Persistent Structures?

Evaluation of arene ruthenium(II) N-heterocyclic carbene complexes as organometallics interacting with thiol and selenol containing biomolecules

Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations

Formation of Spherical Aromatic Endohedral Metallic Fullerenes. Evaluation of Magnetic Properties of M@C28 (M = Ti, Zr, and Hf) from DFT calculations

Geometrically specific imino complexes of the [Re6(μ3-Se)8]2+ core-containing clusters.

Helicenes as Molecular Tweezers in the Formation of Cation-π Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations

Induced magnetic field in sp-hybridized carbon rings: analysis of double aromaticity and antiaromaticity in cyclo[2N]carbon allotropes

Influence of Ag(+) on the Magnetic Response of [2.2.2]Paracyclophane: NMR Properties of a Prototypical Organic Host for Cation Binding Based on DFT Calculations.

Inside a superatom: the M7q (M=Cu, Ag, q=1+, 0, 1-) case.

Magnetic Response of Aromatic Rings Under Rotation: Aromatic Shielding Cone of Benzene Upon Different Orientations of the Magnetic Field

Magnetic response properties of gaudiene - a cavernous and aromatic carbocage

Metal containing cryptands as hosts for anions: evaluation of Cu(I)···X and π···X interactions in halide-tricopper(I) complexes through relativistic DFT calculations

Molecular Helmholtz coils

Nature of the excited state of triangulo silver N-heterocyclic carbenes. Insights from relativistic DFT calculations

On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C20 (E = Si, Ge, Sn, Pb) series from relativistic DFT calculations.

On the formation of spherical aromatic endohedral buckminsterfullerene. Evaluation of M@C60 (M = Cr, Mo, W) from relativistic DFT calculations

Organic Azide and Auxiliary-Ligand-Free Complexes of Coinage Metals Supported by N-Heterocyclic Carbenes

Oxidative Perhydroxylation of [closo-B12H12]2− to the Stable Inorganic Cluster Redox System [B12(OH)12]2−/.−: Experiment and Theory

Pi-donor/acceptor effect on Lindqvist type polyoxomolibdates because of various multiple-bonded nitrogenous ligands

Shielding cone behavior in the spherical aromatic He@C606-: origin of the record for the most shielded encapsulated 3He nucleus and comparison to He@C706

Spherical Aromaticity of All-Metal [Bi@In8 Bi12 ]3-/5- Clusters

Spin-orbit effects on a gold-based superatom: a relativistic Jellium model.

Spin-orbit effects on electronic delocalization. Aromaticity in a discrete square tetrapalladium sandwich complex.

Survey of long d10-d10 metallophilic contacts in four-membered rings of Ag(I) and Au(I) supported by carbene-pyrazole mixed ligands

Synthesis and characterization of N-heterocyclic carbene-MOEt<sub>2</sub> complexes (M = Cu, Ag, Au). Analysis of solvated auxiliary-ligand free [(NHC)M]<sup>+</sup> species

Tellurium(0) as a ligand: synthesis and characterization of 2-pyridyltellurolates of platinum(II) and structures of [Pt{2-Te-3-(R)C5H3N}2Te(PR'3)] (R = H or Me).

Th@C86, Th@C82, Th@C80, and Th@C76: role of thorium encapsulation in determining spherical aromatic and bonding properties on medium-sized endohedral metallofullerenes

The bonding situation in heteromultimetallic carbonyl complexes

The pseudo-π model of the induced magnetic field: fast and accurate visualization of shielding and deshielding cones in planar conjugated hydrocarbons and spherical fullerenes

The shielding cone in spherical aromatic structures: insights from models for spherical 2(N + 1)2 aromatic fullerenes

The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations

The usefulness of energy decomposition schemes to rationalize host-guest interactions

Theoretical insights into the adsorption of neutral, radical and anionic thiophenols on gold(111).

Toward the Formation of N-Heterocyclic-Carbene-Protected Gold Clusters of Various Nuclearities. A Comparison with Their Phosphine-Protected Analogues from Density Functional Theory Calculations

Toward the synthetic control of the HOMO-LUMO gap in binuclear systems: insights from density functional calculations.

Tri-metallic deltahedral Zintl ions: experimental and theoretical studies of the novel dimer [(Sn6Ge2Bi)2]4-

Triple 1D[triple bond, length as m-dash]1D superatomic bonding. Au22(dppo)6 as a Π4- and Δ2-triply bonded cluster based on Au11 assembled units

What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host-guest interactions

[(Me3 Si)Si]3 EtGe9 Pd(PPh3 ), a Pentafunctionalized Deltahedral Zintl Cluster: Synthesis, Structure, and Solution Dynamics

[Au12(SR)6]2-, As Smaller 8-electron Gold Nanocluster Retaining an SP3-core. Evaluation of Bonding and Optical Properties from Relativistic DFT Calculations.

[Ge9{Si(SiMe3)3}3{SnPh3}]: a tetrasubstituted and neutral deltahedral nine-atom cluster