Abstract
Structural and thermodynamic properties of nine isomers of cytosine were studied in gas and aqueous phases and in micro-hydrated environment employing B3LYP and MP2 methods. Also, isomerizations of cytosine were studied in gas phase and the activation energies (Ea) and Gibbs free energies (ΔG#) of the internal OH rotations and proton transfer processes were calculated. The calculated OH rotational barriers were smaller than 50kJ/mol while the activation energies of intramolecular proton transfers were in the range of 110–190kJ/mol. Effect of mono- and di-hydration of the cytosine isomers on the transition state structures and the energy barriers was investigated.
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