Visual valence bond rules for chemical reactions

被引:0
|
作者
Zexing Cao
Hui Xian
Wei Wu
Qianer Zhang
机构
[1] Department of Chemistry,
[2] State Key Laboratory for Physical Chemistry of the Solid Surface and Institute of Physical Chemistry,undefined
[3] Xiamen University,undefined
[4] Xiamen 361005,undefined
[5] China,undefined
来源
Theoretical Chemistry Accounts | 1999年 / 101卷
关键词
Key words: Valence bond method; Symmetry rule; Phase alternation postulate; Chemical reaction;
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学科分类号
摘要
A symmetry-adaptation rule of the valence bond structure for concerted reactions was developed within the bonded tableau valence bond formalism. According to a symmetry analysis of the valence bond structure segments accounting for the reaction, one can predict whether a chemical process is favored or unfavored. This method is based on conceptual resonance theory and the visual valence bond approach, without carrying out any explicitly theoretical calculations to know orbital details. Furthermore, by imposing a phase factor on each bonding pair, namely, the phase alternation postulate, the mechanisms of the concerted reactions can be easily outlined. These rules have been applied to organic and inorganic reactions including the participation of biradicals and species with multi-reference character.
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页码:352 / 358
页数:6
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