Thoeretical study of the tautomerism of nucleotide bases in the gas phase and in aqueous media

The relative stabilities of the tautomers of nucleotide bases in the gas phase and in aqueous media were estimated by the self-consistent field (SCF) MO method within the-electron approximation. It is shown that the solvation energy, which depends substantially on the order of the tautomers with respect to their energies, must be taken into account for the accurate evaluation of the most stable tautomeric structure. The probabilities of spontaneous mutations in the gas phase and in aqueous media were estimated. The ionization potentials and electron affinities of the normal and rare tautomeric structures were calculated.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 1, pp. 94–99, January, 1978.