Studies on the Tautomers of Purines and Pyimidines. II. Varable β-SCF-CI Calculations on the Tautomers of Amino- and Hydroxy-substituted Purines and Pyrimidines

Abstract

Variable β-SCF-CI calculation on the π-electronic transitions and π-electronic energies were performed over a number of possible tautomers of the purines and pyrimidines substituted with potential amino- or hydroxy-groups. The theoretical results, in particular on the monohydroxy-derivatives, were in good accord with the experimental informations about the preferable tautomers. On the whole, the theoretical data on the electronic transitions were fornd to be rather useful for classification of various tautomers into predominant and rare forms.