Research Information System
ACH-MODELS IN CHEMISTRY, vol.137, pp.767-774, 2000 (SCI-Expanded)
AM1-RHF type semiempirical calculations were performed on two tautomeric, as well as the various monoprotonated forms of Viagra molecule. The calculations revealed that the pyrimidone form is more stable than the pyrimidinol tautomer. The frontier molecular orbital characteristics as well as some molecular properties were presented.