Chemical structure and reactivity by means of quantum chemical topology analysis
View/ Open
Impact
Scholar |
Other documents of the author: Andres, Juan; Gracia, Lourdes; González Navarrete, Patricio; Safont Villarreal, Vicent Sixte
Metadata
Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadata
Title
Chemical structure and reactivity by means of quantum chemical topology analysisAuthor (s)
Date
2015-02Publisher
ElsevierISSN
2210-271XType
info:eu-repo/semantics/articlePublisher version
http://www.sciencedirect.com/science/article/pii/S2210271X14004575?np=yVersion
info:eu-repo/semantics/acceptedVersionSubject
Abstract
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+. [-]
Is part of
Computational and Theoretical Chemistry, 2015, vol. 1053, núm. 1Rights
Copyright © 2014 Elsevier B.V. All rights reserved.
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
This item appears in the folowing collection(s)
- QFA_Articles [813]