COMPUTATIONAL CHEMISTRY INVESTIGATION OF THE BROMIDE-CATALYZED FORMATION OF NDMA FROM N,N-DIMETHYLSULFAMIDE DURING OZONATION

摘要

N,N-dimethylsulfamide (DMS), an environmental metabolite of the fungicide tolylfluanid, was found to lead to the formation of N-nitrosodimethylamine (NDMA) during ozonation of bromine-containing drinking water treatment. A previous experimental study proposed a detailed NDMA formation mechanism from DMS, suggesting several reactive intermediates that could not be measured experimentally. In this present work, we aim to further assess the NDMA formation mechanism using quantum chemistry modeling.