高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (3): 353.

• 论文 • 上一篇    下一篇

硼化合物的桥原子价及其反应活性的理论研究

曹阳, 王友良   

  1. 苏州大学化学系, 215006
  • 收稿日期:1989-02-13 出版日期:1991-03-24 发布日期:1991-03-24
  • 通讯作者: 曹阳
  • 基金资助:

    国家自然科学基金

A Theoretical Study of Reactivities and Atomic Valences of Bridged Boron Compounds

Cao Yang, Wang You-liang   

  1. Department of Chemistry, Suzhou University, Suzhou, 215006
  • Received:1989-02-13 Online:1991-03-24 Published:1991-03-24

摘要: 根据原子价的量子化学定义,采用3-21G基组的ab initio方法,对B2H6及其桥原子取代物H4B2X2(X=F,Cl,OH,NH2,CH3)进行几何构型优化,讨论桥原子的成键特征,并计算了B4H10、B5H9和B5H11等硼氢化合物的原子价,讨论了它们的亲电和亲核取代反应活性。

关键词: 原子价, 硼化合物, 桥键, 反应活性, ab initio计算

Abstract: In this paper, 3-2 IG ab initio calculations are performed on B2H6and its substituted derivatives of bridged atoms H2B2X2(X=F, Cl, OH, NH2, CH3), these geometries are optimized with the energy gradient technique. According to the quantum chemical definition of atomic valence, the valences of bridged atoms are calculated to study the characteristics of bridged bond B-X-B, Some bridged boron hydrides B4H10, B5H9, and B5H11are also calculated to discuss the atomic valences and reactivities of bridged atoms.

Key words: Atomic valences, Boron Compouds, Bridged bond, Reactivities, Ab initio calculations

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