Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (8): 1214.

• Articles • Previous Articles     Next Articles

Ab Initio Calculations on Ih Symmetry Boron and Carbon Clusters(Ⅱ)─The Electron Structure and Stability for C12B20,C12B20H32 and Its Cations

ZHANG Ming-Yu, YU Wei-Zhou, LI Xiao-Tian   

  1. Inst.of Theor.Chem., State Key Lab.of Comp.Theor.Chem., Jilin Univ., Changchun, 130023
  • Received:1993-08-13 Revised:1994-03-18 Online:1994-08-24 Published:1994-08-24

Abstract: Based on the calculations for B32H322- and so on , the ab initio calculations are continuously performed for C12B20 , C12B20H32 and its cations by using Gaussian basis sets of double zeta quality for valence orbital. Their thermal stabilities, bonding characters and reactivities of accepted electrons are discussed by comparing with the calculated results of C2B30, B32 and B32H322-.

Key words: Carborane, Electron count rule, Thermal stability

TrendMD: