引用本文:
杨捷, 梁国明, 田安民, 鄢国森. H3PO→H2POH异构化反应的LMO研究[J]. 物理化学学报,
1994, 10(04): 367-370.
doi:
10.3866/PKU.WHXB19940416
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
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
English
LMO Study on the Reaction: H3PO→H2POH
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.
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Key words:
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LMO
- / Isomerization reaction
- / Transition state
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