Listar por autoría "1aa5a887-6ab8-4f7f-aa03-e3a000a9df39"
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Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation
Andres, Juan; Berski, Slawomir; Silvi, Bernard Royal Society of Chemistry (2016)Probing the electron density transfers during a chemical reaction can provide important insights, making possible to understand and control chemical reactions. This aim has required extensions of the relationships between ... -
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function
Andres, Juan; Berski, Slawomir; Domingo, Luis R.; Polo Ortiz, Victoriano; Silvi, Bernard Bentham Science Publishers (2011)Here, we provide an essay on the analysis of the reaction mechanism at the molecular level; in particular, the evolution of the electron pair, as it is provided by the ELF, is used to decribe the reaction pathway. Then, ... -
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 ... -
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 ... -
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 ... -
New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis
Viciano Gonzalo, Ignacio; Berski, Slawomir; Martí Forés, Sergio; Andres, Juan John Wiley & Sons (2013-02)The electronic structure of iron-oxo porphyrin π-cation radical complex Por·+FeIV[DOUBLE BOND]O (S[BOND]H) has been studied for doublet and quartet electronic states by means of two methods of the quantum chemical topology ... -
Olefin Epoxidation by Molybdenum Peroxo Compound: Molecular Mechanism Characterized by the Electron Localization Function and Catastrophe Theory
Berski, Slawomir; Ronil Sensato, Fabricio; Polo Ortiz, Victoriano; Andres, Juan; Safont Villarreal, Vicent Sixte ACS (2011-02)The oxygen atom transfer reaction from the Mimoun-type complex MoO(η2-O2)2OPH3 to ethylene C2H4 affording oxirane C2H4O has been investigated within the framework of the Bonding Evolution Theory in which the corresponding ... -
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
Polo Ortiz, Victoriano; Andres, Juan; Berski, Slawomir; Domingo, Luis R.; Silvi, Bernard American Chemical Society (2008)Thomʼs catastrophe theory applied to the evolution of the topology of the electron localization function (ELF) gradient field constitutes a way to rationalize the reorganization of electron pairing and a powerful tool for ...