Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom

高等学校化学研究 ›› 2011, Vol. 27 ›› Issue (6): 1006-1009.

Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom

LI Lan^1*, LIN Xiao-yan¹ and LI Zong-he²

1. College of Sciences, Shanghai Institute of Technology, Shanghai 200235, P. R. China;
2. College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China

收稿日期:2011-07-26 修回日期:2011-09-23 出版日期:2011-11-25 发布日期:2011-11-07
通讯作者: LI Lan E-mail:lilan218@163.com
基金资助:
Supported by the Foundation of Shanghai Municipal Education Commission, China(No.09YZ390).

Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom

LI Lan^1*, LIN Xiao-yan¹ and LI Zong-he²

1. College of Sciences, Shanghai Institute of Technology, Shanghai 200235, P. R. China;
2. College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China

Received:2011-07-26 Revised:2011-09-23 Online:2011-11-25 Published:2011-11-07
Contact: LI Lan E-mail:lilan218@163.com
Supported by:
Supported by the Foundation of Shanghai Municipal Education Commission, China(No.09YZ390).

摘要/Abstract

摘要： The hydroxylation reaction mechanism of nitrosodimethylamine(NDMA) by oxygen atom was theoretically investigated at the B3LYP/6-31G** level. It has been found that the path of the oxydation of the C―H bond is easier than the path involving a Singlet/Triplet crossing. The study of the potential surface shows that both solvent effect at B3LYP/6-31G** level and different method at more credible MP2/6-311G** level in the gas phase have no effect on the hydroxylation reaction mechanism. The oxidation hydroxylation process of NDMA by O is exothermic reaction and easy to occur.

关键词: Nitrosodimethylamine(NDMA), Hydroxylation, B3LYP, MP2

Abstract: The hydroxylation reaction mechanism of nitrosodimethylamine(NDMA) by oxygen atom was theoretically investigated at the B3LYP/6-31G** level. It has been found that the path of the oxydation of the C―H bond is easier than the path involving a Singlet/Triplet crossing. The study of the potential surface shows that both solvent effect at B3LYP/6-31G** level and different method at more credible MP2/6-311G** level in the gas phase have no effect on the hydroxylation reaction mechanism. The oxidation hydroxylation process of NDMA by O is exothermic reaction and easy to occur.

Key words: Nitrosodimethylamine(NDMA), Hydroxylation, B3LYP, MP2

LI Lan*, LIN Xiao-yan and LI Zong-he. Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom[J]. 高等学校化学研究, 2011, 27(6): 1006-1009.

LI Lan*, LIN Xiao-yan and LI Zong-he. Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom[J]. Chemical Research in Chinese Universities, 2011, 27(6): 1006-1009.

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Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom

Hydroxylation Reaction Mechanism for Nitrosodimethylamine by Oxygen Atom

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