On the condensed Fukui function

被引:360
作者
Fuentealba, P
Pérez, P
Contreras, R
机构
[1] Univ Chile, Fac Ciencias, Dept Fis, Santiago, Chile
[2] Pontificia Univ Chile, Dept Quim Fis, Santiago, Chile
[3] Univ Chile, Fac Ciencias, Dept Quim, Santiago, Chile
关键词
D O I
10.1063/1.1305879
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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].
引用
收藏
页码:2544 / 2551
页数:8
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