Reaction space map representation of the chlorination/dechlorination reactions of polychlorobenzenes.
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.
Wang
Zun Yao
ZY
Department of Chemical Engineering, Yancheng Institute of Technology, Yancheng 224003, China.
Watanabe
Toshio
T
Takahashi
Ohgi
O
Morihashi
Kenji
K
Kikuchi
Osamu
O