Comparison of N-nitrosodimethylamine formation mechanisms from dimethylamine during chloramination and ozonation: A computational study

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作者：Yong Dong Liu ; ^{ydliu@bjut.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Rugang Zhong
关键词：N-nitrosodimethylamine ; Chloramination ; Ozonation ; G4 method ; Dimethylamine
刊名：Journal of Hazardous Materials
出版年：2017
出版时间：5 January 2017
年：2017
卷：321
期：Complete
页码：362-370
全文大小：1430 K

文摘

•: NDMA formation mechanisms from dimethylamine in chloramination/ozonation were reinvestigated by G4 method.
•: The reactivity order of halo-/hydroxyl-amines reacting with dimethylamine is NHCl₂ ∼ NHBrCl > NH₂Cl >> NH₂OH.
•: Nitrene compound is an important intermediate to form NDMA in oxidation reaction.
•: Oxidation of unsymmetrical dimethylhydrazine by O₂ is significantly less feasible compared to that by O₃.
•: The amines containing the second nitrogen source are potential NDMA precursors in ozonation.