SUBSTITUENT EFFECTS ON CHEMICAL HARDNESS

Authors
KNEISLER J ZHOU ZX
Citation
J. Kneisler et Zx. Zhou, SUBSTITUENT EFFECTS ON CHEMICAL HARDNESS, International journal of quantum chemistry, 49(3), 1994, pp. 309-320
Citations number
21
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
49
Issue
3
Year of publication
1994
Pages
309 - 320
Database
ISI
SICI code
0020-7608(1994)49:3<309:SEOCH>2.0.ZU;2-O
Abstract
It is shown that for a number of molecules there exists a Hammett-like equation for the chemical hardness or the HOMO-LUMO energy gap. Subst ituent effects can be factored out of the molecular hardness. Prelimin ary results show that a hardness substituent constant, similar to the Hammett sigma-constant, can be defined and determined for each substit uent. (C) 1994 John Wiley & Sons, Inc.