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Acta Physico-Chimica Sinica  1994, Vol. 10 Issue (04): 367-370    DOI: 10.3866/PKU.WHXB19940416
LMO Study on the Reaction: H3PO→H2POH
Yang Jie, Liang Guo-Ming, Tian An-Min, Yan Guo-Sen
Department of Chemistry, Sichuan University, Chengdu 610064
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The localized molecular orbital (LMO) theory is used to study the reaction mechanism of the isomerization reaction: H_3PO→H_2POH. The energy transition state (TS) of the reaction is also obtained by Powell's mehtod using 6-31G basis set. The resluts show that the lone pair electrons of oxygen atom play an forortant role in this reaction.

Key wordsLMO      Isomerization reaction      Transition state     
Received: 19 October 1992      Published: 15 April 1994
Corresponding Authors: Tian An-Min   
Cite this article:

Yang Jie, Liang Guo-Ming, Tian An-Min, Yan Guo-Sen. LMO Study on the Reaction: H3PO→H2POH. Acta Physico-Chimica Sinica, 1994, 10(04): 367-370.

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