Methylation reaction for four DNA base molecules by methanediazonium ions

• 来源期刊: 中国科学B辑(英文版)
• 年，卷（期）: 2009,（1）
• 页码范围: 26-30
• 页数: 5页
• 语种: 英文
• DOI: 10.1007/s11426-008-0153-x

摘要

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.