Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (1): 69.

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The Quantum-Chemical Calculation for Structural Rule of Carborancs

Li Qian-shu, Tang Ao-qing   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun, 130021
  • Received:1988-12-06 Online:1991-01-24 Published:1991-01-24

Abstract: In this paper, various polyhedral skeletons of the carboranes, closo-CnB5-n(n=0-5) and closo-CnB6-n(n=0-6), and nido-CnB5-n(n=0-5) are calculated by using Hoffmann's program of EHMO method, and the background on Quantum chemistry for the structural rule of the carboranes is discussed.

Key words: Carborane skeleton, Structural rule of carborane, EHMO calculation

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