List of works - Andrés G Algarra

A DFT and TD-DFT approach to the understanding of statistical kinetics in substitution reactions of M3Q4 (M = Mo, W; Q = S, Se) cuboidal clusters.

scientific article published on 8 March 2012

A combined experimental and computational study of fluxional processes in sigma amine-borane complexes of rhodium and iridium.

scientific article

A combined stopped-flow, electrospray ionization mass spectrometry and31P NMR study on the acetic acid-mediated fragmentation of the hydroxo-chalcogenide cluster [W3Se4(OH)3(dmpe)3]+(dmpe = 1,2-bis(dimethylphosphanyl)ethane) to yield the dinuclear [W

scientific article published on 11 October 2006

Catalytic effect of a second H3PO2 in the mechanism of stabilisation of the unstable pyramidal tautomer of H3PO2 coordinated at [Mo3S4M'] clusters (M' = Ni, Pd)

scientific article published on 15 May 2007

Chiral [Mo3S4H3(diphosphine)3]+ hydrido clusters and study of the effect of the metal atom on the kinetics of the acid-assisted substitution of the coordinated hydride: Mo vs W.

scientific article published in July 2010

Combined experimental and computational investigations of rhodium- and ruthenium-catalyzed C-H functionalization of pyrazoles with alkynes

scientific article published on 24 February 2014

Combined experimental and computational investigations of rhodium-catalysed C - H functionalisation of pyrazoles with alkenes

scientific article published on 17 December 2014

Combined kinetic and DFT studies on the stabilization of the pyramidal form of H3PO2 at the heterometal site of [Mo3M'S4(H2O)10]4+ clusters (M' = Pd, Ni).

scientific article published on 21 January 2009

Computational Insights on the Mechanism of H2 Activation at Ir2S2(PPh3)4: A Combination of Multiple Reaction Pathways Involving Facile H Migration Processes

scientific article published on 15 December 2016

Computational insights into the S3 transfer reaction: A special case of double group transfer reaction featuring bicyclically delocalized aromatic transition state geometries

scientific article published in June 2017

Computational insights on the geometrical arrangements of Cu(II) with a mixed-donor N3S3 macrobicyclic ligand.

scientific article published on 19 December 2013

Computational study of the double C-Cl bond activation of dichloromethane and phosphine alkylation at [CoCl(PR3)3].

scientific article published in March 2013

Coordination Chemistry of Cu2+ Complexes of Small N-Alkylated Tetra-azacyclophanes with SOD Activity

scientific article published on 21 August 2018

Cuboidal Mo3S4 Clusters as a Platform for Exploring Catalysis: A Three-Center Sulfur Mechanism for Alkyne Semihydrogenation

Dihydrogen complexes: striking effect of ion pairing to BF(4)(-) on the rotation of coordinated dihydrogen and the (19)F relaxation time

scientific article published on 22 June 2009

Geometric isomerism in pentacoordinate Cu2+ complexes: equilibrium, kinetic, and density functional theory studies reveal the existence of equilibrium between square pyramidal and trigonal bipyramidal forms for a tren-derived ligand.

scientific article published in February 2009

Hydrogen and copper ion induced molecular reorganizations in two new scorpiand-like ligands appended with pyridine rings.

scientific article

Kinetic Analysis and Mechanism of the Hydrolytic Degradation of Squaramides and Squaramic Acids.

scientific article published on 20 January 2017

Kinetic and DFT studies on the mechanism of C-S bond formation by alkyne addition to the [Mo3S4(H2O)9]4+ cluster.

scientific article

Kinetic, DFT and TD-DFT studies on the mechanism of stabilization of pyramidal H3PO3 at the [Mo3M'S4(H2O)10]4+ clusters (M' = Pd, Ni)

scientific article published on 01 August 2011

Kinetics Aspects of the Reversible Assembly of Copper in Heterometallic Mo3CuS4 Clusters with 4,4'-Di-tert-butyl-2,2'-bipyridine.

scientific article published on 22 September 2016

Mechanism of [3+2] cycloaddition of alkynes to the [Mo3 S4 (acac)3 (py)3 ][PF6 ] cluster.

scientific article published on 21 December 2014

Mechanistic Elucidation of Zirconium-Catalyzed Direct Amidation

scientific article published on 19 January 2017

Mixed Explicit-Implicit Solvation Approach for Modeling of Alkane Complexation in Water-Soluble Self-Assembled Capsules

scientific article published in 2018

New Insights into the Mechanism of Proton Transfer to Hydride Complexes: Kinetic and Theoretical Evidence Showing the Existence of Competitive Pathways for Protonation of the Cluster [W3S4H3(dmpe)3]+ with Acids

scientific article published on 01 February 2006

On the Critical Effect of the Metal (Mo vs. W) on the [3+2] Cycloaddition Reaction of M3 S4 Clusters with Alkynes: Insights from Experiment and Theory

scientific article published on 07 September 2015

Site specific ligand substitution in cubane-type Mo3FeS(4)(4+) clusters: kinetics and mechanism of reaction and isolation of mixed ligand Cl/SPh complexes.

scientific article published on 9 March 2010

Studies on the Reactivity of the [W3 S4 Br3 (edpp)3 ]+ [edpp = (2-aminoethyl)diphenylphosphine] Cluster Cation towards Bases: The Active Role of the Amino Group

Synthesis and characterization of a rhodium(I) σ-alkane complex in the solid state

scientific article

Synthesis of the Novel [W3PdS4H3(dmpe)3(CO)]+Cubane Cluster and Kinetic Studies on the Substitution of Coordinated Hydrides in Acidic Media

scientific article published on 01 July 2006

Synthesis, Electronic Structure, and Magnetism of [Ni(6-Mes)2]+: A Two-Coordinate Nickel(I) Complex Stabilized by Bulky N-Heterocyclic Carbenes

scientific article published on 04 September 2013

Synthesis, crystal structure, aqueous speciation, and kinetics of substitution reactions in a water-soluble Mo3S4 cluster bearing hydroxymethyl diphosphine ligands

scientific article

Synthesis, reactivity, and kinetics of substitution in W3PdSe4 cuboidal clusters. A reexamination of the kinetics of substitution of the related W3S4 cluster with thiocyanate.

scientific article published in April 2009

The Solution Chemistry of Cu2+-tren Complexes Revisited: Exploring the Role of Species That Are Not Trigonal Bipyramidal

The Structure of ([W3Q4X3(dmpe)3]+, Y-) Ion Pairs (Q = S, Se; X = H, OH, Br; Y = BF4, PF6, dmpe = Me2PCH2CH2PMe2) in Dichloromethane Solution and the Effect of Ion-Pairing on the Kinetics of Proton Transfer to the Hydride Cluster [W3S4H3(dmpe)3]+

scientific article published on 01 July 2006

The role of solvent on the mechanism of proton transfer to hydride complexes: the case of the [W(3)PdS(4)H(3)(dmpe)(3)(CO)](+) cubane cluster

scientific article published in February 2010

Three-coordinate nickel(I) complexes stabilised by six-, seven- and eight-membered ring n-heterocyclic carbenes: synthesis, EPR/DFT studies and catalytic activity

scientific article published on 4 January 2013

Unprecedented solvent-assisted reactivity of Hydrido W3CuS4 cubane clusters: the non-innocent behaviour of the cluster-core unit

scientific article published in January 2009

List of works by Andrés G Algarra

A DFT and TD-DFT approach to the understanding of statistical kinetics in substitution reactions of M3Q4 (M = Mo, W; Q = S, Se) cuboidal clusters.

A combined experimental and computational study of fluxional processes in sigma amine-borane complexes of rhodium and iridium.

A combined stopped-flow, electrospray ionization mass spectrometry and31P NMR study on the acetic acid-mediated fragmentation of the hydroxo-chalcogenide cluster [W3Se4(OH)3(dmpe)3]+(dmpe = 1,2-bis(dimethylphosphanyl)ethane) to yield the dinuclear [W

Catalytic effect of a second H3PO2 in the mechanism of stabilisation of the unstable pyramidal tautomer of H3PO2 coordinated at [Mo3S4M'] clusters (M' = Ni, Pd)

Chiral [Mo3S4H3(diphosphine)3]+ hydrido clusters and study of the effect of the metal atom on the kinetics of the acid-assisted substitution of the coordinated hydride: Mo vs W.

Combined experimental and computational investigations of rhodium- and ruthenium-catalyzed C-H functionalization of pyrazoles with alkynes

Combined experimental and computational investigations of rhodium-catalysed C - H functionalisation of pyrazoles with alkenes

Combined kinetic and DFT studies on the stabilization of the pyramidal form of H3PO2 at the heterometal site of [Mo3M'S4(H2O)10]4+ clusters (M' = Pd, Ni).

Computational Insights on the Mechanism of H2 Activation at Ir2S2(PPh3)4: A Combination of Multiple Reaction Pathways Involving Facile H Migration Processes

Computational insights into the S3 transfer reaction: A special case of double group transfer reaction featuring bicyclically delocalized aromatic transition state geometries

Computational insights on the geometrical arrangements of Cu(II) with a mixed-donor N3S3 macrobicyclic ligand.

Computational study of the double C-Cl bond activation of dichloromethane and phosphine alkylation at [CoCl(PR3)3].

Coordination Chemistry of Cu2+ Complexes of Small N-Alkylated Tetra-azacyclophanes with SOD Activity

Cuboidal Mo3S4 Clusters as a Platform for Exploring Catalysis: A Three-Center Sulfur Mechanism for Alkyne Semihydrogenation

Dihydrogen complexes: striking effect of ion pairing to BF(4)(-) on the rotation of coordinated dihydrogen and the (19)F relaxation time

Geometric isomerism in pentacoordinate Cu2+ complexes: equilibrium, kinetic, and density functional theory studies reveal the existence of equilibrium between square pyramidal and trigonal bipyramidal forms for a tren-derived ligand.

Hydrogen and copper ion induced molecular reorganizations in two new scorpiand-like ligands appended with pyridine rings.

Kinetic Analysis and Mechanism of the Hydrolytic Degradation of Squaramides and Squaramic Acids.

Kinetic and DFT studies on the mechanism of C-S bond formation by alkyne addition to the [Mo3S4(H2O)9]4+ cluster.

Kinetic, DFT and TD-DFT studies on the mechanism of stabilization of pyramidal H3PO3 at the [Mo3M'S4(H2O)10]4+ clusters (M' = Pd, Ni)

Kinetics Aspects of the Reversible Assembly of Copper in Heterometallic Mo3CuS4 Clusters with 4,4'-Di-tert-butyl-2,2'-bipyridine.

Mechanism of [3+2] cycloaddition of alkynes to the [Mo3 S4 (acac)3 (py)3 ][PF6 ] cluster.

Mechanistic Elucidation of Zirconium-Catalyzed Direct Amidation

Mixed Explicit-Implicit Solvation Approach for Modeling of Alkane Complexation in Water-Soluble Self-Assembled Capsules

New Insights into the Mechanism of Proton Transfer to Hydride Complexes: Kinetic and Theoretical Evidence Showing the Existence of Competitive Pathways for Protonation of the Cluster [W3S4H3(dmpe)3]+ with Acids

On the Critical Effect of the Metal (Mo vs. W) on the [3+2] Cycloaddition Reaction of M3 S4 Clusters with Alkynes: Insights from Experiment and Theory

Site specific ligand substitution in cubane-type Mo3FeS(4)(4+) clusters: kinetics and mechanism of reaction and isolation of mixed ligand Cl/SPh complexes.

Studies on the Reactivity of the [W3 S4 Br3 (edpp)3 ]+ [edpp = (2-aminoethyl)diphenylphosphine] Cluster Cation towards Bases: The Active Role of the Amino Group

Synthesis and characterization of a rhodium(I) σ-alkane complex in the solid state

Synthesis of the Novel [W3PdS4H3(dmpe)3(CO)]+Cubane Cluster and Kinetic Studies on the Substitution of Coordinated Hydrides in Acidic Media

Synthesis, Electronic Structure, and Magnetism of [Ni(6-Mes)2]+: A Two-Coordinate Nickel(I) Complex Stabilized by Bulky N-Heterocyclic Carbenes

Synthesis, crystal structure, aqueous speciation, and kinetics of substitution reactions in a water-soluble Mo3S4 cluster bearing hydroxymethyl diphosphine ligands

Synthesis, reactivity, and kinetics of substitution in W3PdSe4 cuboidal clusters. A reexamination of the kinetics of substitution of the related W3S4 cluster with thiocyanate.

The Solution Chemistry of Cu2+-tren Complexes Revisited: Exploring the Role of Species That Are Not Trigonal Bipyramidal

The Structure of ([W3Q4X3(dmpe)3]+, Y-) Ion Pairs (Q = S, Se; X = H, OH, Br; Y = BF4, PF6, dmpe = Me2PCH2CH2PMe2) in Dichloromethane Solution and the Effect of Ion-Pairing on the Kinetics of Proton Transfer to the Hydride Cluster [W3S4H3(dmpe)3]+

The role of solvent on the mechanism of proton transfer to hydride complexes: the case of the [W(3)PdS(4)H(3)(dmpe)(3)(CO)](+) cubane cluster

Three-coordinate nickel(I) complexes stabilised by six-, seven- and eight-membered ring n-heterocyclic carbenes: synthesis, EPR/DFT studies and catalytic activity

Unprecedented solvent-assisted reactivity of Hydrido W3CuS4 cubane clusters: the non-innocent behaviour of the cluster-core unit