Reaction Space Map Representation of the Chlorination/Dechlorination Reactions of Polychlorobenzenes

Abstract

The reaction space map (RESMAP) representation is proposed for the comprehensive description of the chlorination and dechlorination reactions of polychlorobenzenes. By using the B3LYP/6-311G energies and by assuming the chemical reactions which govern the chlorination and dechlorination processes of polychlorobenzenes, the relative energies of polychlorobenzenes and polychlorophenyl radicals were defined artificially. They were collected as the RESMAP which has the relative energies of polychlorobenzenes at the diagonal parts and the polychlorophenyl radicals connecting two polychlorobenzenes at the off-diagonal parts. The RESMAPs created for three models for the chlorination/dechlorination processes provided a general view of the thermodynamically controlled isomer distributions and chlorination/dechlorination reaction patterns for benzene and (poly)chlorinated benzenes.