A relation between different scales of electrophilicity are the scales consistent along a chemical reaction

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dc.contributor.authorMorell, Christophe
dc.contributor.authorHerrera, Barbara
dc.contributor.authorGutierrez-Oliva, Soledad
dc.contributor.authorCeron, Maria-Luisa
dc.contributor.authorGrand, André
dc.contributor.authorToro-Labbé, Alejandro
dc.date.accessioned2021-12-21T15:14:16Z
dc.date.available2021-12-21T15:14:16Z
dc.date.issued2012-05-25
dc.description.abstractIn this paper, a relationship is established between three electrophilicity scales, namely, the electrophilicity index defined by Parr, Liu, and von Szentpaly; the electron affinity; and the energy of the lowest unoccupied molecular orbital (LUMO). Profiles of electrophilicity index and LUMO energies for different kinds of chemical reactions are compared to verify if they remain consistent during a whole chemical process. It appears that the electrophilicity index and the LUMO energies are linearly correlated in almost all the cases. Besides electrophilicity scales, profiles provide valuable information about the charge-transfer stage of a chemical process.es
dc.identifier.issn1089-5639
dc.identifier.orciddx.doi.org/10.1021/jp209955c
dc.identifier.urihttp://hdl.handle.net/20.500.12254/2177
dc.language.isoenes
dc.publisherAmerican Chemical Societyes
dc.relation.ispartofseriesThe Journal of Physical Chemistry A;116
dc.rightsAtribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/cl/
dc.titleA relation between different scales of electrophilicity are the scales consistent along a chemical reactiones
dc.typeArtículoes
dcterms.accessRightsEl artículo completo no puede ser publicado en el Repositorio Institucional debido a los permisos de copyright definidos por la editorial publicadora
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