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

Authors
Citation
Pw. Ayers et M. Levy, 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, THEOR CH AC, 103(3-4), 2000, pp. 353-360
Citations number
75
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
103
Issue
3-4
Year of publication
2000
Pages
353 - 360
Database
ISI
SICI code
1432-881X(200002)103:3-4<353:PO"FAT>2.0.ZU;2-B
Abstract
The Fukui function, f((r) over right arrow), was proposed as a tool for ded ucing 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 s pecial emphasis on its logical motivation, interpretation. qualitative char acteristics, and practical computation. We conclude with some words about t he Fukui function's extensions, limitations, and importance.