| 氧原子对二甲基亚硝胺羟基化反应的机理研究 |
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| 引用本文： | 李澜,王竑,李宗和.氧原子对二甲基亚硝胺羟基化反应的机理研究[J].上海应用技术学院学报,2011,11(3):258-264. |
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| 作者姓名： | 李澜 王竑 李宗和 |
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| 作者单位： | 上海应用技术学院理学院;上海应用技术学院理学院;北京师范大学化学学院 |
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| 基金项目： | 上海市教委资助项目（09YZ390） |
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| 摘 要： | 用量子化学密度泛函（DFT)方法，在B3LYP/6-31G**水平下，研究了氧原子对二曱基亚硝胺(NDMA)羟基化的反应机理。结果表明，氧原子对NDMA曱基上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。
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| 关 键 词： | NDMA 羟基化 B3LYP MP2 |
Theoretical Study of Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom |
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| LI Lan,WANG Hong and LI Zong-he.Theoretical Study of Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom[J].Journal of Shanghai Institute of Technology: Natural Science,2011,11(3):258-264. |
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| Authors: | LI Lan WANG Hong and LI Zong-he |
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| Institution: | College of sciences, Shanghai Institute of Technology;College of sciences, Shanghai Institute of Technology;College of Chemistry, Beijing Normal University |
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| Abstract: | 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 O is exothermic reaction and easy to occur. |
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