Studies on the Tautomers of Purines and Pyrimidines. I. All-Valence-Electronic Properties of Purine Tautomers

Abstract

The Bene-Jaffe MCNDO method, combined with extensive CI treatment, has been applied to the calculation of the valence-shell-electronic structures of the purine tautomers. Consequently, promising results have been obtained for the electronic transitions as well as the ground-state properties.