Journal of Physical Chemistry A, Vol.101, No.30, 5593-5595, 1997
An Analytical Method to Determine Reference Orbitals for Localized Frontier Orbitals (Lfos) and Its Application to the Correlation-Analysis Between Lfo Energies and Acidities of Conjugate Cations of Heterocyclic Bases and Monosubstituted Benzoic-Acids
The variational method has been applied to the analytical determination of reference orbitals for localized frontier orbitals. Good linear correlations have been found between localized frontier orbital energies and acidities of conjugate cations of heterocyclic bases and monosubstituted benzoic acids.