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化学学报
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化学学报 ›› 1993, Vol. 51 ›› Issue (1): 36-42. 上一篇    下一篇

研究论文

硼烷分子中化学键性质的研究I.乙硼烷分子中的四中心键

潘道;周伟良;武海顺;刘元隆   

  1. 华东师范大学化学系
  • 发布日期:1993-01-15

Studies on the nature of chemical bonds in boranes I. the four- center bond in diborane

PAN DAO;ZHOU WEILIANG;WU HAISHUN;LIU YUANLONG   

  • Published:1993-01-15

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采用Dunning基的从头计算量子化学方法阐明,在乙硼烷中两个氢桥三中心键已因σ-共轭效应而融合成一个四中心键.对此四中心键可用整体的总键强参数以及其组成部分B-B和B-Hb-B的总键强参数,比较全面地表示其强度方面的特征.进而指明其质子磁共振谱以及热化学的实验数据都支持这一理论论断.

关键词: 分子结构, 量子化学, 质子磁共振谱法, 化学键, 从头计算法, 热化学, 乙硼烷, 各向异性

It is demonstrated by means of quantum-chem. an ab initio method, with a Dunning's basis set, that, owing to the s-conjugation effect, the two three-center hydrogen-bridge bonds are fused into a four-center bond. The total bond strength parameters (f) can be used of the four-center bond and of its B-B and B-Hb-B components. f = 0.6407, f(B-B) = 0.1098, And f(B-Bb-b) = 0.3610 are used to express the strength properties of this four-center bond.

Key words: MOLECULAR STRUCTURE, QUANTUM CHEMISTRY, PROTON MAGNETIC RESONANCE SPECTROMETRY, CHEMICAL BONDS, AB INITIO CALCULATION, THERMOCHEMISTRY, DIBORANE, ANISOTROPY

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