AN ANALYTICAL METHOD TO DETERMINE REFERENCE ORBITALS FOR LOCALIZED FRONTIER ORBITALS (LFOS) AND ITS APPLICATION TO THE CORRELATION-ANALYSISBETWEEN LFO ENERGIES AND ACIDITIES OF CONJUGATE CATIONS OF HETEROCYCLIC BASES AND MONOSUBSTITUTED BENZOIC-ACIDS

Authors
KURITA Y TAKAYAMA C
Citation
Y. Kurita et C. Takayama, AN ANALYTICAL METHOD TO DETERMINE REFERENCE ORBITALS FOR LOCALIZED FRONTIER ORBITALS (LFOS) AND ITS APPLICATION TO THE CORRELATION-ANALYSISBETWEEN LFO ENERGIES AND ACIDITIES OF CONJUGATE CATIONS OF HETEROCYCLIC BASES AND MONOSUBSTITUTED BENZOIC-ACIDS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(30), 1997, pp. 5593-5595
Citations number
8
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
30
Year of publication
1997
Pages
5593 - 5595
Database
ISI
SICI code
1089-5639(1997)101:30<5593:AAMTDR>2.0.ZU;2-2
Abstract
The variational method has been applied to the analytical determinatio n of reference orbitals for localized frontier orbitals. Good linear c orrelations have been found between localized frontier orbital energie s and acidities of conjugate cations of heterocyclic bases and monosub stituted benzoic acids.