Molecular mechanism of NDMA formation from N, N-dimethylsulfamide during ozonation: Quantum chemical insights into a bromide-catalyzed pathway

Environmental Science and Technology

Volumn 49, Issue 7, 2015, Pages 4163-4175

  Trogolo, Daniela ^a   Mishra, Brijesh Kumar ^a   Heeb, Michèle B ^a   Von Gunten, Urs ^a,b   Arey, J Samuel ^a,b  

^a EPFL   (Switzerland)

^b SWISS FEDERAL INSTITUTE OF AQUATIC SCIENCE AND TECHNOLOGY   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

OZONE; OZONE WATER TREATMENT; OZONIZATION; POTABLE WATER; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION INTERMEDIATES; SULFUR DIOXIDE;

CHEMICAL EQUILIBRIUMS; COMPUTATIONAL RESULTS; DIFFUSION-CONTROLLED RATES; ELECTROPHILIC NITROSYLS; N-NITROSODIMETHYLAMINE; QUANTUM CHEMICAL CALCULATIONS; QUANTUM CHEMICAL COMPUTATIONS; STOPPED FLOW EXPERIMENTS;

BROMINE;

ACETAMIDE; BROMIDE; DIMETHYLNITROSAMINE; N,N DIMETHYLSULFAMIDE; OZONE; SULFAMIDE DERIVATIVE; SULFANILAMIDE; UNCLASSIFIED DRUG; BROMAMINE; BROMATE; DRINKING WATER; HYPOBROMOUS ACID; N,N-DIMETHYLSULFAMIDE; SULFONAMIDE; WATER POLLUTANT;

BROMIDE; CATALYSIS; DRINKING WATER; METABOLITE; MOLECULAR ANALYSIS; OZONE; QUANTUM MECHANICS; REACTION KINETICS;

ARTICLE; BROMINATION; CATALYSIS; CHEMICAL MODEL; DENSITY FUNCTIONAL THEORY; ELECTROPHILICITY; IONIC STRENGTH; MOLECULAR MODEL; OXIDATION; OZONATION; PH; PROTON TRANSPORT; QUANTUM CHEMISTRY; ROOM TEMPERATURE; THERMODYNAMICS; ANALYSIS; CHEMISTRY; HALOGENATION; KINETICS; OXIDATION REDUCTION REACTION; PROCEDURES; STANDARDS; WATER MANAGEMENT; WATER POLLUTANT;

BROMATES; BROMIDES; CATALYSIS; DIMETHYLNITROSAMINE; DRINKING WATER; HALOGENATION; KINETICS; OXIDATION-REDUCTION; OZONE; SULFONAMIDES; WATER POLLUTANTS, CHEMICAL; WATER PURIFICATION;

EID: 84926431922     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es504407h     Document Type: Article

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