Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (3): 353.

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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

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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