CHAPTER 30: Computational Chemistry Investigation of the Bromide-Catalyzed Formation of NDMA From N,N-Dimethylsulfamide During Ozonation
Published:29 Sep 2015
D. Trogolo, B. K. Mishra, M. B. Heeb, U. von Gunten, and J. Samuel Arey, in Disinfection By-products in Drinking Water, ed. K. C. Thompson, S. Gillespie, and E. Goslan, The Royal Society of Chemistry, 2015, pp. 262-266.
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During ozonation of bromine-containing drinking water, N,N-dimethylsulfamide can be transformed into NDMA. Using quantum chemistry methods we can assess this NDMA formation mechanism, which involves extremely reactive intermediates that are difficult to study by experimental means only. Due to the challenging electronic structures of many of the compounds involved in this study, DFT methods (M05 and B2PLYPD functionals) were carefully selected in order to properly estimate the thermodynamics and the kinetics of the elementary reactions of the NDMA formation pathway.