A De nsity Functional T heory (DFT) Study on the Tautomeris m of ۲-Am ino-۶-methyl Pyrimidine-۴-one: Solvation Effect and NBO A nalysis

Amin o–imino ta utomerization processe s facilitated by intram olecular pr oton transfer in heterocycles have been the su bject of a number of studies [۱-۲]. These processes are relevant to many areas of biological chemistry and have been invoked in mechanisms of radiation-induc ed damage in DNA [۳]. The physica l–chemical properties of the amino pyridine and their bioch emical impo rtance hav e received considerable attention from both experimental and theoretical approa ches [۴-۵], due to the understanding for many fundame ntal biochemical proces ses. This study employs density fu nctional the ory (DFT) on the investigation of those struct ures and to present a co mplete analysis of their relative st abilities in the gas phase and deferent solution. This work includes variation of dipole moments and NBO charges on atoms in the solvents an d gas phase.

کلیدواژه ها:

DFT study ، NBO analysis ، Pyrimidine ، T automerism ، PC model