Abstract
The adduction reactions and hydrogen abstraction reactions of OH radical with cytosine have been studied by using density functional theory (DFT). The results indicate that the OH radical additions to the C 5 and C 6 sites are thermodynamically and kinetically more favorable than to the N 3 and C 4 sites. The H 42 atom abstraction reaction has an energy barrier ∼2.51 kcal/mol (without zero-point correction), which is the smallest among the three hydrogen atom abstraction reactions. And the H 42-abstracted radical is energetically most favorable in the hydrogen abstraction reactions. However the energy of the H 42 abstraction products, the H 42-abstracted radical and the water molecule, is about 8.79 kcal/mol higher than that of the C 6-hydroxylated radical. So in comparison with the OH radical addition to the sites C 5 and C 6 of cytosine, the H 42 atom abstraction reaction has less reaction probability.
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