A Theoretical Study on the Aromaticity of 5-methylcytosine tautomers in the gas phase

الموضوعات : Journal of Physical & Theoretical Chemistry

H. Aghaie ¹ (-)
K. Zare ² (-)
E. Zahedi ³ (-)
S.R. Emamian ⁴ (-)

تاريخ الإرسال : 06 السبت , رجب, 1436 تاريخ التأكيد : 06 السبت , رجب, 1436 تاريخ الإصدار : 23 الجمعة , محرم, 1429

الکلمات المفتاحية: Aromaticity, Tautomer, Enthalpy, Free energy,

ملخص المقالة :

The armaticity of 5 methylcytosine tautomers in the gas phase has been studied and the chemical structures of related tautomers are investigated . The electronic energy, enthalpy and free energy of each tautomer are also estimated at the B3LYP/6-31 G* // B3LYP/6-31 G* and MP2 / 6-31 G* // MP2 / 6-31 G* Levels