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化学学报
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化学学报 ›› 1996, Vol. 54 ›› Issue (7): 638-643. 上一篇    下一篇

研究论文

硼烷分子中化学键性质的研究 Ⅱ. B3H7中四中心键及B3H9中三个隔离的氢桥三中心键

武海顺;潘道皑;周伟良;刘元隆   

  1. 山西师范大学化学系;华东师范大学化学系
  • 发布日期:1996-07-15

Studies on the nature of chemical bonds in boranes Ⅱ. The four- center bond in B3H7 and the three separated hydrogen bridged three- center bond in B3H9

WU HAISHUN;PAN DAOAI;ZHOU WEILIANG;LIU YUANLONG   

  • Published:1996-07-15

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用Dunning基进行从头计算的结果表明: 在B3H7(1103)中氢桥三中心键与BBB三中心键间已用σ-共轭效应"融合"为一个四中心键, 其特征为fB(1)-B(2)=0.1653, fB(2)-B(3)=0.1429, fB-Hb-B=0.3416, f4center=0.7193hartree/bohr。但在H3H9中三个氢桥三中心键间不相互作用, 保持相互独立, 其特性为fB-B=0.0558, fB-Hb-B=0.3922, fHb3cen.=0.5115hartree/bohr。

关键词: 化学键, 从头计算法, 硼烷, 山西省自然科学基金, 共轭效应

As a result of 'ab initio' study, using Dunning's basis set, it is shown that, in B3H7(1103), the two three-center bonds have been fused into a four-center bond, owing to the σ-conjugation effect. The properties in bond strength of this four-center bond are: No σ-conjugation effect can take place between the three separated three-centerbonds in B3H9, whose properties are: hartree/bohr.

Key words: CHEMICAL BONDS, AB INITIO CALCULATION, BORANE, CONJUGATIVE EFFECT

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