Premium
An MNDO treatment of sigma values
Author(s) -
Gilliom Richard D.,
Beck JeanPaul,
Purcell William P.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060511
Subject(s) - mndo , computational chemistry , reciprocal , sigma , molecular orbital , ion , chemistry , physics , molecule , quantum mechanics , organic chemistry , philosophy , linguistics
The Hammett σ and Taft σ 0 constants have been examined using the MNDO computational procedure. They are both best explained by using computed properties based upon the benzoate ion, especially the reciprocal of the energy of the highest occupied molecular orbital.