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

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

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

تاریخ دریافت : 1394/02/05 تاریخ پذیرش : 1394/02/05 تاریخ انتشار : 1386/11/12

کلید واژه: Aromaticity, Tautomer, Enthalpy, Free energy,

چکیده مقاله :

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