The energetics of the hydrogenolysis, dehydrohalogenation, and hydrolysis of 4,4'-dichloro-diphenyl-trichloroethane from ab initio electronic structure theory

Electronic structure methods were used to calculate aqueous reaction energies for dehydrochlorization, hydrogenolysis and nucleophilic substitution of OH- of 4,4-DDT. Results emphasize using of ab initio electronic structure method to identify important environmental degradation reactions.