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 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.展开更多
基金Supported by the Shanghai Municipal Education Commission (Grant No. YYY-07015)Shanghai Institute of Technology (Grant No. YJ2007-36)
文摘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.
