Comparison between experimental and theoretical scales of electrophilicity based on reactivity indexes

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dc.contributor.authorPérez, P
dc.contributor.authorAizman, A
dc.contributor.authorContreras, R
dc.date.accessioned2025-01-21T01:30:26Z
dc.date.available2025-01-21T01:30:26Z
dc.date.issued2002
dc.description.abstractA comparative study between a relative experimental scale of electrophilicity and a theoretical absolute scale based on electronic reactivity indexes is presented. The theoretical scale correctly predicts the experimental electrophilicity within the dihalogen and inter-halogen subseries (XY) including F-2, Cl-2, Br-2, BrCl, and CIF and the HX (X = F, Cl, Br) series. It is shown that the best correlation is obtained for the local electrophilic index that encompasses the global electrophilicity power weighted by a local factor described by the electrophilic Fukui function. This result is in agreement with the electrostatic model of Legon (Angew. Chem., Int. Ed. Engl. 1999, 38, 2686), as the electrophilic power of molecules is mainly determined by the local properties of the electrophilic ends of HX and XY species. We also evaluated the electrophilicity of Li-2, LiH, LiF, and LiCl species for which experimental data are not available. Whereas LiH is predicted to have an electrophilic potential comparable to that shown by the dihalogen and inter-halogen series but higher than that of the FIX species, LiF and LiCl are predicted to display an electrophilic pattern even higher that those of the XY and HX molecules. On the other hand, Li-2 displays an electrophilic pattern even lower than that of F-2.
dc.fuente.origenWOS
dc.identifier.doi10.1021/jp014664m
dc.identifier.eissn1520-5215
dc.identifier.issn1089-5639
dc.identifier.urihttps://doi.org/10.1021/jp014664m
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/96759
dc.identifier.wosidWOS:000175164400044
dc.issue.numero15
dc.language.isoen
dc.pagina.final3966
dc.pagina.inicio3964
dc.revistaJournal of physical chemistry a
dc.rightsacceso restringido
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleComparison between experimental and theoretical scales of electrophilicity based on reactivity indexes
dc.typeartículo
dc.volumen106
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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