MISC

2002年3月

Reaction space map representation of the chlorination/dechlorination reactions of polychlorobenzenes

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
  • ZY Wang
  • ,
  • T Watanabe
  • ,
  • O Takahashi
  • ,
  • K Morihashi
  • ,
  • O Kikuchi

42
2
開始ページ
284
終了ページ
289
記述言語
英語
掲載種別
DOI
10.1021/ci0103119
出版者・発行元
AMER CHEMICAL SOC

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.

Web of Science ® 被引用回数 : 4

リンク情報
DOI
https://doi.org/10.1021/ci0103119
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000174733500018&DestApp=WOS_CPL

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