Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity" - Parr RG, Yang W (1984) J Am Chem Soc 106: 4049-4050

被引：429

作者：

Ayers, PW

Levy, M

机构：

[1] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA

[2] Tulane Univ, Dept Chem, New Orleans, LA 70118 USA

[3] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2000年 / 103卷 / 3-4期

关键词：

Fukui function; site reactivity; chemical potential; hardness-softness;

D O I：

10.1007/s002149900093

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 [物理化学]; 081704 [应用化学];

摘要：

The Fukui function, f((r) over right arrow), was proposed as a tool for deducing the relative reactivity of different positions in a molecule by Parr and Yang in 1984. Herein we sketch the theory of the Fukui function, with special emphasis on its logical motivation, interpretation. qualitative characteristics, and practical computation. We conclude with some words about the Fukui function's extensions, limitations, and importance.

引用

页码：353 / 360

页数：8

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