Listar por autoría "041bd0a1-24fa-4fce-8642-bdb2f1210af7"
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A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow
González Navarrete, Patricio; Andres, Juan; Safont Villarreal, Vicent Sixte Royal Society of Chemistry (2018)A comprehensive theoretical investigation of the thermal Claisen rearrangement of allyl vinyl ether (AVE) to allylacetaldehyde has been carried out. We present the use of the electron localization function (ELF) to monitor ... -
A DFT study of methanol dissociation on isolated vanadate groups
Gracia, Lourdes; González Navarrete, Patricio; Calatayud Antonino, Mónica; Andres, Juan Elsevier (2008)Molecular and dissociative adsorption processes of methanol on isolated vanadate groups have been studied by means of density functional theory calculation at the B3LYP computing level. The catalyst is represented by an ... -
An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions
Polo Ortiz, Victoriano; González Navarrete, Patricio; Silvi, Bernard; Andres, Juan Springer Verlag (2008)A set of four reactions, XCH3+X− (X=F, Cl, Br) and ClSiH3+Cl−, is investigated by means of the joint use of the electron localization function (ELF) and catastrophe theory (CT) analysis in order to obtain newinsights ... -
Chemical structure and reactivity by means of quantum chemical topology analysis
Andres, Juan; Gracia, Lourdes; González Navarrete, Patricio; Safont Villarreal, Vicent Sixte Elsevier (2015-02)Chemical structure and bonding are key features and concepts in chemical systems which are used in deriving structure–property relationships, and hence in predicting physical and chemical properties of compounds. Even ... -
Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory
Andres, Juan; González Navarrete, Patricio; Safont Villarreal, Vicent Sixte; Silvi, Bernard Royal Society of Chemistry (2017)Despite the usefulness of curly arrows in chemistry, their relationship with real electron density flows is still imprecise, and even their direct connection to quantum chemistry is still controversial. The paradigmatic ... -
Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster
González Navarrete, Patricio; Gracia, Lourdes; Calatayud Antonino, Mónica; Andres, Juan Wiley (2010-10)Density functional theory was used to study the mechanism for the oxidation of methanol to formaldehyde. A vanadium oxide cluster O[DOUBLE BOND]V(OH)3 has been utilized to represent the catalytic system under hydrated ... -
Electronic fluxes during diels-alder reactions involving 1,2-Benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory
González Navarrete, Patricio; Domingo, Luis R.; Andres, Juan; Berski, Slawomir; Silvi, Bernard Wiley-Blackwell (2012)By means of the joint use of electron localization function (ELF) and Thom's catastrophe theory, a theoretical analysis of the energy profile for the hetero-Diels-Alder reaction of 4-methoxy-1,2-benzoquinone 1 and ... -
Electronic structure and rearrangements of anionic [ClMg (η2-O2C)]− and [ClMg (η2-CO2)]− complexes: a quantum chemical topology study
Oliva, Mónica; Safont Villarreal, Vicent Sixte; González Navarrete, Patricio; Andres, Juan Springer Verlag (2017)The electronic structure and rearrangements of anionic [ClMg(η2-O2C)] and [ClMg(η2- CO2)]- complexes have been elucidated by the combined use of bonding evolution theory (BET), quantum theory of atoms in molecules (QTAIM) ... -
Following the Molecular Mechanism for the NH3 + LiH → LiNH2 + H2 Chemical Reaction: A Study Based on the Joint Use of the Quantum Theory of Atoms in Molecules (QTAIM) and Noncovalent Interaction (NCI) Index
Andres, Juan; Berski, Slawomir; Contreras García, Julia; González Navarrete, Patricio American Chemical Society (2014-02)The molecular mechanism for the NH3 + LiH → LiNH2 + H2 reaction has been elucidated by the combined use of quantum theory of atoms in molecules (QTAIM) and noncovalent interactions (NCI) index. The topology of the electron ... -
How a Quantum Chemical Topology Analysis Enables Prediction of Electron Density Transfers in Chemical Reactions. The Degenerated Cope Rearrangement of Semibullvalene
González Navarrete, Patricio; Andres, Juan; Berski, Slawomir American Chemical Society (2012)Recent works on the reaction mechanism for the degenerated Cope rearrangement (DCR) of semibullvalene (SBV) in the ground state prompted us to investigate this complex rearrangement in order to assign experimentally observed ... -
Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase
Viciano Gonzalo, Ignacio; González Navarrete, Patricio; Andres, Juan; Martí Forés, Sergio Copyright © 2015 American Chemical Society (2015-02)Bonding evolution theory (BET), as a combination of the electron localization function (ELF) and Thom’s catastrophe theory (CT), has been coupled with quantum mechanics/molecular mechanics (QM/MM) method in order to study ... -
Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory
Andres, Juan; Berski, Slawomir; Domingo, Luis R.; González Navarrete, Patricio Wiley-Blackwell (2012)We analyze the behavior of the energy profile of the ring-closure process for the transformation of (3Z,5Z)-octa-1,3,5,7-tetraene 5 to (1Z,3Z,5Z)-cycloocta-1,3,5-triene 6 through a combination of electron localization ... -
Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis
González Navarrete, Patricio; Sensato, Fabricio R.; Andres, Juan; Longo, Elson American Chemical Society (2014-07)In this research, a comprehensive theoretical investigation has been conducted on oxygen atom transfer (OAT) reactions from Mimoun complexes to sulfides and sulfoxides. The joint use of the electron localization function ... -
Structural and electronic analysis of the atomic scale nucleation of Ag on α-Ag2WO4 induced by electron irradiation
Andres, Juan; Gracia, Lourdes; González Navarrete, Patricio; Longo, V. M.; Avansi, Waldir; Volanti, Diogo P.; Ferrer, Mateus M.; Lemos, Pablo S.; La Porta, Felipe A.; Hernandes, Antônio C.; Longo, Elson Nature Publishing Group (2014-06)In this work, we utilise a combination of theory, computation and experiments to understand the early events related to the nucleation of Ag filaments on α-Ag2WO4 crystals, which is driven by an accelerated electron beam ... -
Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10)
Syzgantseva, Olga A.; González Navarrete, Patricio; Calatayud Antonino, Mónica; Bromley, Stefan; Minot, Christian ACS (2011-07)We present density functional calculations of H2 adsorption on small-sized titania clusters for (TiO2)N, N = 1–10. Initial hydrogen atoms easily bind with adsorption energies larger than 10 kcal/mol only to terminal oxygen ... -
Toward an Understanding of the Hydrogenation Reaction of MO2 Gas-Phase Clusters (M = Ti, Zr, and Hf)
González Navarrete, Patricio; Calatayud Antonino, Mónica; Andres, Juan; Ruipérez, F.; Roca Sanjuan, Daniel American Chemical Society (2013)A theoretical investigation using density functional theory (DFT) has been carried out in order to understand the molecular mechanism of dihydrogen activation by means of transition metal dioxides MO2 (M = Ti, Zr, and Hf) ... -
Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis
Andres, Juan; González Navarrete, Patricio; Safont Villarreal, Vicent Sixte Elsevier (2014-10)A chemical reaction can be understood in terms of geometrical changes of the molecular structures and reordering of the electronic densities involved in the process; therefore, identifying structural and electronic density ... -
Unraveling the Mechanisms of the Selective Oxidation of Methanol to Formaldehyde in Vanadia Supported on Titania Catalyst
González Navarrete, Patricio; Gracia, Lourdes; Calatayud Antonino, Mónica; Andres, Juan American Chemical Society (2010)A computational study based on B3LYP calculations was carried out to investigate the kinetic and mechanistic aspects of the selective oxidation of methanol to formaldehyde using titania-supported vanadate as a catalyst ...