Volume 2, Number 3/4, p. 95-97
J. Kereselidze and E. Churgulia
Department of Chemistry, I. Javakhishvili Tbilisi State University, 380028 Tbilisi, Georgia
Quantitative studies of proton transfer in the adenine-thymine complementary pair
The constants for the lactam-lactim (KTll) and amino-imine (KTai) tautomeric equilibria of complementary pairs of adenine and thymine, the enthalpy of activation (DDH#) of proton transfer and the frequency of the mutation (nm) are calculated by means of the semi-empirical quantum-chemical AM1 method. A model of dependence of mutation frequency on Reichardt’s solvents polarity (ET) is constructed. It is shown that the frequency of mutation is decreased by more polar solvents and increased by less polar ones.
Keywords: enthalpy of activation, mutation, quantum-chemical calculations, polarity of solvents.