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Thermal versus photochemical tautomerization of cytosine and guanine: a BLYP computational study along the IRC curves

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We performed a theoretical study, at the BLYP/aug-cc-pVDZ theoretical level, of the mechanisms of H-transfer between biologically relevant tautomers of cytosine and guanine. The analysis of the ground- and excited state energy barriers of the conversions showed that in some cases they are lower as compared to the ground state reactions. The inclusion of one water molecule as a catalyst in the oxo-amino form of cytosine and guanine drastically changes the mechanism of the reactions in the ground as well as in the excited state. |

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Thermal versus photochemical tautomerization of cytosine and guanine: a BLYP computational study along the IRC curves