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Citation: Li Bao-Zong. Density Functional Theory Calculations of 6-thioxanthine Tautomers[J]. Acta Physico-Chimica Sinica, ;2004, 20(05): 503-506. doi: 10.3866/PKU.WHXB20040512 shu

Density Functional Theory Calculations of 6-thioxanthine Tautomers

Li Bao-Zong

1.
School of Chemistry and Chemical Engineering, Suzhou University, Suzhou　215006

Received Date: 18 November 2003
Available Online: 15 May 2004

Molecular structures of fourteen 6-thioxanthine tautomers were calculated by the B3LYP /6-311G** method, both in gas and aqueous phases, with full geometry optimization. The Onsager solvate theory model was employed for aqueous solution calculations. The structure, total energy, standard enthalpy, standard entropy and standard Gibbs free energy were obtained. The calculations show that 6-thioxanthine exists predominantly as the thione forms in the gas and aqueous phases. The thione-N7(H) isomer is more stable than the thione-N9(H) isomer in the gas and aqueous phase. The results are in od agreement with available experimental results. The entropy effect on the Gibbs free energies of 6-thioxanthine base is very small and there is little significance for the tautomeric equilibria of the base. The enthalpic term is dominant in the determination of tautomeric equilibria. The Gibbs free energies of solvation are well correlated with the dipole moments of 6-thioxanthine tautomers.
- 6-thioxanthine;Tautomer;Density functional theory;Self-consistent reaction field method;Dipole moment
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