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Advances in Quantum Chemistry by Per-Olov Lowdin, Vincenzo Barone, Alessandro Lami, Erkki J. Brandas, Michael C. Zerner, John R. Sabin

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Solvent-mediated proton transfer reactions in cytosine: an ab initio study

Simone Morpurgo*; Mario Bossa; Giorgio O. Morpurgo    Dipartimento di Chimica, Università degli Studi di Roma “La Sapienza”, P.le A. Moro 5, 00185 Roma, Italy* Corresponding author

Abstract

Solvent-mediated proton transfer reactions of mono- and dihydrated cytosine tautomers were investigated by ab initio quantum chemical calculations. MP2/6-31G** and MP2/D95** energy calculations were performed over geometries obtained at the HF/3-21G level. Corrections for the zero-point vibrational energy were included. It is shown that the coordination of one or two water molecules to cytosine tautomers produces a relative stabilization consistent with that obtained by continuum-based ...

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