Flow detoxification of a sulfur mustard simulant with organometallic compounds enabled by an optimization algorithm

Abstract

The flow detoxification of the yperite simulant CEES (chloroethyl ethyl sulfide) with PhMgBr or PhLi proceeds in a faster fashion than in a classical batch reactor, to afford the corresponding substitution or dehydrohalogenation product, respectively. An optimization algorithm was deployed to determine the best experimental conditions for full neutralisation with PhMgBr in flow and to allow multigram scaling.