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Citation: Yang Jie, Liang Guo-Ming, Tian An-Min, Yan Guo-Sen. LMO Study on the Reaction: H₃PO→H₂POH[J]. Acta Physico-Chimica Sinica, ;1994, 10(04): 367-370. doi: 10.3866/PKU.WHXB19940416 shu

LMO Study on the Reaction: H₃PO→H₂POH

1.
Department of Chemistry, Sichuan University, Chengdu 610064

Received Date: 19 October 1992
Available Online: 15 April 1994

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.
- LMO,
- Isomerization reaction,
- Transition state
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沈阳化工大学材料科学与工程学院沈阳 110142

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LMO Study on the Reaction: H3PO→H2POH

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LMO Study on the Reaction: H₃PO→H₂POH