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 eas...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.展开更多
For the invasion of seawater and the stress of human activities,bromide ion(Br−)exists widely in drinking water sources,and it was found to influence the formation of non-brominated but carcinogenic nitrogen-containin...For the invasion of seawater and the stress of human activities,bromide ion(Br−)exists widely in drinking water sources,and it was found to influence the formation of non-brominated but carcinogenic nitrogen-containing disinfection by-product nitroso-dimethylamine(NDMA)during chloramination(NH2Cl).The presence of Br−leads to the formation of bromine-active species,such as bromamines(NH2Br),bromochloramine(NHClBr),as well as hypobromous acid(HOBr),which are more reactive with NDMA precursors than chlorine-active species,so might promote NDMA generation.This review mainly focuses on the influencing laws,as well as the factors(disinfection conditions and characteristics of water matrixes)that affected NMDA formation during chloramination with Br−.In addition,the possible influencing pathways are discussed.Finally,based on the above summary,measures pertaining to reduce the impact of Br−on NDMA production are concluded.This review would provide a theoretical reference for drinking water treatment plants to deal with bromine-containing water during chloramination.展开更多
基金Supported by the Foundation of Shanghai Municipal Education Commission,China(No.09YZ390)
文摘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.
基金supported by the National Natural Science Foundation of China(No.51878301).
文摘For the invasion of seawater and the stress of human activities,bromide ion(Br−)exists widely in drinking water sources,and it was found to influence the formation of non-brominated but carcinogenic nitrogen-containing disinfection by-product nitroso-dimethylamine(NDMA)during chloramination(NH2Cl).The presence of Br−leads to the formation of bromine-active species,such as bromamines(NH2Br),bromochloramine(NHClBr),as well as hypobromous acid(HOBr),which are more reactive with NDMA precursors than chlorine-active species,so might promote NDMA generation.This review mainly focuses on the influencing laws,as well as the factors(disinfection conditions and characteristics of water matrixes)that affected NMDA formation during chloramination with Br−.In addition,the possible influencing pathways are discussed.Finally,based on the above summary,measures pertaining to reduce the impact of Br−on NDMA production are concluded.This review would provide a theoretical reference for drinking water treatment plants to deal with bromine-containing water during chloramination.
