Acta Phys. -Chim. Sin. ›› 1994, Vol. 10 ›› Issue (04): 367-370.doi: 10.3866/PKU.WHXB19940416

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LMO Study on the Reaction: H3PO→H2POH

Yang Jie, Liang Guo-Ming, Tian An-Min, Yan Guo-Sen   

  1. Department of Chemistry, Sichuan University, Chengdu 610064
  • Received:1992-10-19 Revised:1993-02-05 Published:1994-04-15
  • Contact: Tian An-Min

Abstract:

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 words: LMO, Isomerization reaction, Transition state