Ab initio study of the protometric tautomerism of adenine

Abstract

Eight tautomers of adenine have been studied by using ab initio theory in the gas phase and in solution. Their stability order has been determined by using the HF/3-21G approximation. The HF/3-21G level calculations predict that adenine presents predominantly as Al in the gas phase and in solution. The effect of solute-solvent interaction was taken into account by SCRF method.