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Abstract
Two distinct mechanisms of -mediated 5-carboxylcytosine (5-caCyt) at the CBS-QB3 approach with polarizable continuum model in acetonitrile have firstly been explored, the addition reaction (paths R1 and R2), the H-atom abstraction reaction (paths R3-R6), respectively. It indicates that the addition of
to the C5 = C6 double bond of 5-caCyt remains more favourable than the H-atom abstraction, whether in the gas or aqueous phase. Meanwhile, there is a little difference in the free energy barrier between acetonitrile and water, showing that the solvent has small impact on the reactivity of
-mediated 5-caCyt.