On the condensed Fukui function
Year: 2000
Type: article
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.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1305879
Authors: P. Fuentealba, P. Pérez, R. Contreras
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2042894184