物理化学学报 >> 2000, Vol. 16 >> Issue (09): 783-786.doi: 10.3866/PKU.WHXB20000905

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不饱和类烯H2PBLiF的构型及异构化反应

解菊, 刘奉岭, 王泽新   

  1. 山东师范大学化学系，济南 250014
  • 收稿日期:1999-11-19 修回日期:2000-01-05 发布日期:2000-09-15
  • 通讯作者: 刘奉岭

Structures and lsomerizations of lnorganic Unsaturated Fragments H2PBLi

Jie Ju, Liu Feng-Ling, Wang Ze-Xin   

  1. Department of Chemistry,Shangdong Normal University,Jinan 250014
  • Received:1999-11-19 Revised:2000-01-05 Published:2000-09-15
  • Contact: Liu Feng-Ling

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摘要：

用HF/6-31G**解析梯度方法研究了无机不饱和类烯H2PBLiF的结构,共得到3个平衡构型和2个异构化反应的过渡态构型. 动力学分析表明,其中两种平衡构型是它们存在和参加化学反应的基本构型. 分析了各平衡构型的结构特点及稳定性,给出了各构型的Mülliken集居数,并简单讨论了2种基本构型的化学活性.

关键词: 无机不饱和类烯H2PBLiF, 从头计算, 平衡构型, 机构化反应, 反应活性

Abstract:

Structures of inorganic unsaturated fragments H2PBLiF have been examined in detail by ab initio method at HF/6- 31G** level, three equilibrium geometries (Geometry 2,1 and 3) of H2PBLiF and two transition states (4 and 5) for isomerization reactions between the three geometries were obtained. The kinetic analysis indicates that the two basic geometries (1 and 3) took part in chemical reaction. The characteristics and stability of the involved geometries were analyzed in terms of the Mülliken populations, and chemical activities for the two basic geometries were also briefly discussed.

Key words: Inorganic unsaturated H2PBLi fragment, Ab initio, Equilibrium geometries, Isomerization reaction, Reaction activity