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• W1979143107 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 50 kJ/mol while the activation energies of intramolecular proton transfers were in the range of 110–190 kJ/mol. Effect of mono- and di-hydration of the cytosine isomers on the transition state structures and the energy barriers was investigated." @default.
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• W1979143107 date "2015-06-01" @default.
• W1979143107 modified "2023-09-26" @default.
• W1979143107 title "Catalysis effect of micro-hydration on the intramolecular proton transfer in cytosine" @default.
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• W1979143107 doi "https://doi.org/10.1016/j.cplett.2015.03.007" @default.
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