On the condensed Fukui function

Fuentealba P.; Perez, P.; Contreras R.

Abstract

A critical comparison among recently proposed methods for evaluating the condensed Fukui function neglecting relaxation effects is presented. The sign of the condensed Fukui function is discussed and arguments for a positive definite condensed Fukui function are given. Our numerical calculations in two series of molecules show that: (i) the condensed Fukui function can give, in general, valuable information about the site selectivity in chemical reactions and systematization in a family of molecules. In particular, it has been shown that the selectivity towards protonation in anilines and derivatives molecules can be correctly assessed by the electrophilic Fukui function described in this paper. Within this approach non-negative values for the condensed Fukui function are obtained for the relevant protonation sites in these polyfunctional systems; and (ii) the solvent effects on the condensed Fukui function are negligible, confirming a recently presented theoretical prediction. (C) 2000 American Institute of Physics. [S0021-9606(00)30331-2].

Más información

Título según WOS: On the condensed Fukui function
Título según SCOPUS: On the condensed Fukui function
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 113
Número: 7
Editorial: AMER INST PHYSICS
Fecha de publicación: 2000
Página de inicio: 2544
Página final: 2551
Idioma: English
URL: http://scitation.aip.org/content/aip/journal/jcp/113/7/10.1063/1.1305879
DOI:

10.1063/1.1305879

Notas: ISI, SCOPUS