物理化学学报 >> 2000, Vol. 16 >> Issue (07): 627-631.doi: 10.3866/PKU.WHXB20000710

研究论文 上一篇    下一篇

锥形硼烷B5H10X的结构和成键性质

武海顺, 许小红, 张聪杰   

  1. 山西师范大学化学系，临汾 041004
  • 收稿日期:1999-10-18 修回日期:2000-01-28 发布日期:2000-07-15
  • 通讯作者: 武海顺

Structure and Bonding Properties of Pyramidal B5H10X

Wu Hai-Shun, Xu Xiao-Hong, Zhang Cong-Jie   

  1. Department of Chemistry Shanxi Normal University,Linfen 041004
  • Received:1999-10-18 Revised:2000-01-28 Published:2000-07-15
  • Contact: Wu Hai-Shun

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摘要：

采用从头算分子轨道法对锥型硼烷B5H10X(X=Be-, B, C+, BeH, CH2+, B2-, C-, N, O+, BH-, CH, NH+和OH2+)进行了研究, 结果表明 ,端氢和桥氢原子与帽基原子相对位置的变化是由帽基原子和环原子轨道的弥散程度及环的尺寸效应共同决定的. 端氢原子对桥氢原子的空间位置有着制约作用. 当环原子数达到5个时, Br-Ht 键弯向帽基方向,而Br-Hb-Br 键则远离帽基.所有几何参数及总能量均选用MP2/6-31G、HF/D95V和MP2/D95V三种方法进行优化.

关键词: 硼烷, 从头算, 结构, 成键特征

Abstract:

Pyramidal boranes B5H10X(X=Be-, C+, B, BeH, BH+, CH2+, B2-, C-, N, O+, BH-, CH, NH+and OH2+)have been optimized using ab initio molecular orbital method. The results show that relative space positions of terminal hydrogen(Ht)and bridge hydrogen (Hb) were controlled by the degree of orbital diffusion associated with the cap(X) and B5 ring atoms, and the size of B5 ring. In addition, space position of Hb was limited by Ht.The calculated results also show that Br-Ht bonds bent towards the cap(X) and B-Hb-B away from it. All calculations for optimized configuations and total energies of B5H10X were carried out at MP2/6 31G,HF/D95V and MP2/D95V level.

Key words: Boranes, Ab initio, Structure, Bonding properties