Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations

Perez, P.; Toro-Labbe, A; Aizman A.; Contreras R.

Abstract

The theoretical electrophilicity pattern of a series of benzhydryl cations as described in terms of a model based on global reactivity indexes is compared with an experimental scale recently proposed by Mayr et al. [J. Am. Chem. Soc. 2001, 123, 9500]. A good correlation between both theoretical and experimental quantities is found. The effect of chemical substitution on the electrophilic power of these charged electrophiles may also be assessed as local responses at the active site, in terms of a global contribution described by changes in global electrophilicity with reference to the dianisylcarbenium ion, and a local contribution described by the variations in electrophilic Fukui function at that site.

Más información

Título según WOS: Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations
Título según SCOPUS: Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations
Título de la Revista: Journal of Organic Chemistry
Volumen: 67
Número: 14
Editorial: American Chemical Society
Fecha de publicación: 2002
Página de inicio: 4747
Página final: 4752
Idioma: English
URL: http://pubs.acs.org/doi/abs/10.1021/jo020255q
DOI:

10.1021/jo020255q

Notas: ISI, SCOPUS