From Dimethylsulfamide to NDMA: a bromide-catalyzed mechanism

This NDMA formation mechanism involves several short-lived intermediates that are very difficult to elucidate experimentally. We used quantum chemical calculations to more clearly elucidate the molecular mechanism that connects dimethylsulfamide to NDMA, based on a previously proposed mechanistic pathway. Our results offer new insight into the chemistry of nitrosamine formation during ozonation water treatment. The computational approaches applied here also provide guidelines for future molecular modeling investigations involving nitrosamines.