Abstract

Zabialah Heidarnezhad¹ *, Fatemeh Heidarnezhad¹ , Fatemeh Heydari² and Elham Bahramian³

Computational calculations at B3LYP/CC-PVDZ level were employed in the study of tautomers of 6-ox purine (MH) in the gas phase and selected solvents such as benzene, tetrahydrofuran (THF), methanol and water using PCM model. All tautomers are optimized at this level. In addition, stability of the tautomers in different solvents shows interesting results. In the gas phase and benzene (non-polarisable solvent) OP2 form is more stable than the other forms but in polarisable solvents (THF, methanol and water) OP1 is the most stabilized form. Variation of dipole moments and NBO charges on atoms in the solvents were studied.

NBO charge; DFT Studies; PCM model; 6-oxo purine; Tautomerism

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