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dc.creatorAcelas N.Y.spa
dc.creatorLopez D.spa
dc.creatorMondragon F.spa
dc.creatorTiznado W.spa
dc.creatorFlorez E.spa
dc.date.accessioned2015-10-09T13:17:53Z
dc.date.available2015-10-09T13:17:53Z
dc.date.created2013
dc.identifier.issn16102940
dc.identifier.urihttp://hdl.handle.net/11407/1369
dc.descriptionQuantum chemical calculations were used to analyze the chemical bonding and the reactivity of phosphorus oxides (P4O6+n (n=-4)). The chemical bonding was studied using topological analysis such as atoms in molecules (AIM), electron localization function (ELF), and the reactivity using the Fukui function. A classification of the P-O bonds formed in all structures was done according to the coordination number in each P and O atoms. It was found that there are five P-O bond types and these are distributed among the five phosphorus oxides structures. Results showed that there is good agreement among the evaluated properties (length, bond order, density at the critical point, and disynaptic population) and each P-O bond type. It was found that regardless of the structure in which a P-O bond type is present the topological and geometric properties do not have a significant variation. The topological parameters electron density and Laplacian of electron density show excellent linear correlation with the average length of P-O bond in each bond type for each structure. From the Fukui function analysis it was possible to predict that from P4O6 until P4O8 the most reactive regions are basins over the P. © Springer-Verlag Berlin Heidelberg 2012.eng
dc.language.isoeng
dc.relation.isversionofhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84892957315&partnerID=40&md5=5de184de062e18f26fc6746c6ae256c8spa
dc.sourceScopusspa
dc.titleTopological analysis of tetraphosphorus oxides (P4O6+n (n = 0–4))eng
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.contributor.affiliationInstitute of Chemistry, University of Antioquia, A.A. 1226, Medellín, Colombiaspa
dc.contributor.affiliationDepartamento de Ciencias Químicas, Facultad de Ciencias, Universidad Andres Bello, Av. República 275, Santiago, Chilespa
dc.contributor.affiliationDepartment of Basic Sciences, University of Medellin, A.A 1226, Medellín, Colombiaspa
dc.identifier.doi10.1007/s00894-012-1633-7
dc.subject.keywordAtoms in moleculeseng
dc.subject.keywordDFTeng
dc.subject.keywordThe Fukui functioneng
dc.subject.keywordTopological analysiseng
dc.relation.ispartofenJournal of Molecular Modeling, mayo de 2013, volume 19, issue 5, pp 2057-2067eng
dc.type.driverinfo:eu-repo/semantics/article


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