A Theoretical Study on the Aromaticity of 5-methylcytosine tautomers in the gas phase
Subject Areas : Journal of Physical & Theoretical Chemistry
H.
Aghaie
1
(-)
K.
Zare
2
(-)
E.
Zahedi
3
(-)
S.R.
Emamian
4
(-)
Keywords: Aromaticity, Tautomer, Enthalpy, Free energy,
Abstract :
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