Abstract
The methylation reactions at ten nucleophilic sites in four DNA base molecules with methanediazonium ions (CH3N2+) have been theoretically investigated including solvent effects at the B3LYP/6-31G** and MP2/6-31G** levels. The results show that all the methylation reactions have relatively small activation energy (<33.5 kJ/mol), and the methylation process is exothermic reaction and easy to occur. This study shows that the ultimate carcinogen CH3N2+ by NDMA can easily methylate DNA base molecules and form carcinogenic products.
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