Unveiling formation mechanism of carcinogenic N-nitrosodimethylamine in ozonation of dimethylamine: A density functional theoretical investigation

Journal of Hazardous Materials

Volumn 279, Issue , 2014, Pages 330-335

  Zhang, Siyu ^a,b   Yu, Gang ^a,b   Chen, Jingwen ^c   Wang, Bin ^a,b   Huang, Jun ^a,b   Deng, Shubo ^a,b  

^a TSINGHUA UNIVERSITY   (China)

^b Veolia Environnement Recherche et Innovation   (France)

^c DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Density functional theory; Dimethylamine; Hydroxylamine; N nitrosodimethylamine; Ozonation

Indexed keywords

AMINATION; AMINES; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; OZONIZATION;

CALCULATION RESULTS; DENSITY FUNCTIONALS; DIMETHYLAMINES; FORMATION MECHANISM; HYDROXYLAMINE; N-NITROSODIMETHYLAMINE; THEORETICAL INVESTIGATIONS; UNSYMMETRICAL DIMETHYLHYDRAZINE;

OZONE;

DIMETHYLAMINE; DIMETHYLHYDRAZINE; DIMETHYLNITROSAMINE; DISSOLVED OXYGEN; HYDROXYL RADICAL; HYDROXYLAMINE; UNCLASSIFIED DRUG; UNSYMMETRICAL DIMETHYLHYDRAZINE; CARCINOGEN; OZONE; POLLUTANT;

CARCINOGEN; DISSOLVED OXYGEN; EXPERIMENTAL STUDY; GIBBS FREE ENERGY; HYDROXYL RADICAL; ORGANIC POLLUTANT; OZONE; PH; THEORETICAL STUDY;

ARTICLE; CALCULATION; CARCINOGENICITY; CHEMICAL PARAMETERS; CHEMICAL REACTION; CHEMICAL TRANSFORMATION; DENSITY FUNCTIONAL THEORY; ENERGY; ENERGY BARRIER; GIBBS ENERGY; HYDROLYSIS; OXIDATION; OZONATION; PH; PKA; STEADY STATE; THERMODYNAMICS; CHEMISTRY; OXIDATION REDUCTION REACTION; POLLUTANT;

CARCINOGENS; DIMETHYLAMINES; DIMETHYLNITROSAMINE; ENVIRONMENTAL POLLUTANTS; HYDROGEN-ION CONCENTRATION; HYDROXYLAMINE; OXIDATION-REDUCTION; OZONE;

EID: 84904904455     PISSN: 03043894     EISSN: 18733336     Source Type: Journal    
DOI: 10.1016/j.jhazmat.2014.06.078     Document Type: Article

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