Listar por autoría "19a7c21e-9091-46d1-ba8a-10b210a58790"
Mostrando ítems 1-7 de 7
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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 ... -
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 ... -
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 ... -
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 ... -
N, P, and As Ylides and Aza- and Arsa-Wittig Reactions from Topological Analyses of Electron Density
Sánchez González, Ángel; Melchor, Santiago; Dobado Jiménez, José A.; Silvi, Bernard; Andres, Juan ACS (2011-07)The nature of bonding between N, P, and As constituent atoms in ylide systems with the R3XYR′ formula (X = N, P, As; Y = N, P, As; R = F, H; R′ = H, CH3) has been characterized by ab initio (MP2/6-311++G**) and density ... -
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 ...