Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (07): 627-631.doi: 10.3866/PKU.WHXB20000710

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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

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