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Citation: Liu Yue, Zhao Cheng-Da, Huang Jing-An. Study on Bi-bridge Reaction Mechanism by Ab initio Molecular Orbital Calculation[J]. Acta Physico-Chimica Sinica, ;1994, 10(02): 154-158. doi: 10.3866/PKU.WHXB19940213 shu

Study on Bi-bridge Reaction Mechanism by Ab initio Molecular Orbital Calculation

1.
Department of Chemistry, Mudanjiang Teachers' College, Dongjiangcheng 157422

Received Date: 18 June 1992
Available Online: 15 February 1994

Based on neighbouring group participation, we have proposed a bi-bridge reaction mechanism, i.e. in the path of the reaction, there is a bi-bridged structure with two bridging atoms across a single carbonus-cacbon bond. We have studied it by ab initio molecular orbital calculation. And all the geometries of the bi-bridge structines studied by us are transition states of the bi-bridge reaction. The theoretical data of structures, energies, and charge distribution give od information about such kind of reactions.
- Bi-bridge reaction mechansim,
- Ab initio calculation,
- Neighbouring group participation
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