Case Study Aqueous Reductive Dechlorination of Hexachloroethane

5 Case Study Aqueous Reductive Dechlorination of Hexachloroethane 

Synopsis of Patterson, Cramer, and Truhlar (2001) Reductive Dechlorination of Hexachloroethane in the Environment. Mechanistic Studies via Computational Electrochemistry . 

Halogenated alkanes are very useful as solvents in a variety of industrial processes (at one time they were the solvents of choice for the dry cleaning of clothes, for example). The scale of their use is such that their accidental or deliberate discharge into the environment can lead to long-term contamination problems. As is true for many environmental contaminants, the molecule originally released may not be a particular danger from an environmental perspeedve, but some product into which it is transformed may be considerably more cause for concern. 

Various data were available for comparison in order to identify adequate theoretical levels for application. Table 11.5 illustrates the performance of two different levels of theory, CCSD(T)/aug-cc-pVDZ//BPW91/aug-cc-pVDZ and BPW91/aug-cc-pVDZ, with 

Benchmark Phase Quantity Experiment CCSD(T) BPW91 

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