CAJ | 학술논문

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，比经单一三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。
용양자화학밀도범함（DFT）방법，재B3LYP／6—31G＊＊수평하，연구료양원자대이갑기아초알（NDMA）간기화적반응궤리。결과표명，양원자대NDMA갑기상CH건적직접양화과정，비경단일삼교차점적반응로경요용역적다。반응세능면진일보설명，양화방식하적간기화반응시용역진행적방열반응；용제화효응화MP2／6—311G＊＊경고급별적계산，불개변기반응궤리，지개변료활화능적대소。
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.