Heavily chlorinated alkanes such as tetrachloroethylene are common environmental contaminants and are suspected to be carcinogenic. Cyanocobalamin (vitamin B12) and similar compounds such as cobaloximes are known to catalyze the reductive dechlorination of these compounds, but the mechanism is not well understood. In this study, the cobaloxime bis(dimethylglyoximato)-(pyridine)cobalt(III) and analogous compounds were investigated using computational methods in order to gain a detailed understanding of the reaction mechanism. Parallel spectroscopic studies were conducted in order to identify reaction intermediates and validate computational results.

Spectroscopically validated computational study of the reduction of haloalkanes by cobaloximes

245th National Meeting (2013)

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