摘要
用量子化学密度泛函(DFT)方法,在B3LYP/6-31G**水平下,研究了氧原子对二甲基亚硝胺(NDMA)羟基化的反应机理。结果表明,氧原子对NDMA甲基上CH键的直接氧化过程,比经单-三交叉点的反应路径要容易的多。反应势能面进一步说明,氧化方式下的羟基化反应是容易进行的放热反应;溶剂化效应和MP2/6-311G**更高级别的计算,不改变其反应机理,只改变了活化能的大小。
The hydroxylation reaction mechanism of nitrosodimethylamine （NDMA） by oxygen atom has been theoretically investigated at the B3LYP/6-31G＊＊ levels. It is found that the path of the oxydation of the CH bond is easier than the path involving Singlet/Triplet crossing. The study of the potential surface shows that the hydroxylation reaction mechanism is not changed including solvent effect with B3LYP/6-31G＊＊ level and in the gas phase with MP2/6-311G＊＊ level. And the oxidation hydroxylation process of NDMA by 0 is exothermic reaction and easy to occur.
出处
《上海应用技术学院学报（自然科学版）》
2011年第3期258-264,共7页
Journal of Shanghai Institute of Technology: Natural Science
基金
上海市教委资助项目(09YZ390)
