Chemical structure and reactivity by means of quantum chemical topology analysis
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Título
Chemical structure and reactivity by means of quantum chemical topology analysisAutoría
Fecha de publicación
2015-02Editor
ElsevierISSN
2210-271XTipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://www.sciencedirect.com/science/article/pii/S2210271X14004575?np=yVersión
info:eu-repo/semantics/acceptedVersionPalabras clave / Materias
Resumen
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 ... [+]
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 though the contemporary high standards in determination, using both theoretical methods and experimental techniques, questions of chemical bonds as well as their evolution along a reaction pathway are still highly controversial. This paper presents a working methodology to determine the structure and chemical reactivity based on the quantum chemical topology analysis. QTAIM and ELF frameworks, based on the topological analysis of the electron density and the electron localization function, respectively, have been used. We have selected two examples studied by the present approach, to show its potential: (i) QTAIM study on the α-Ag2WO4, for the simulation of Ag nucleation and formation on α-Ag2WO4 provoked in this crystal by the electron-beam irradiation. (ii) An ELF and Thom’s catastrophe theory study for the reaction pathway associated with the decomposition of stable planar hypercoordinate carbon species, CN3Mg3+. [-]
Publicado en
Computational and Theoretical Chemistry, 2015, vol. 1053, núm. 1Derechos de acceso
Copyright © 2014 Elsevier B.V. All rights reserved.
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