Ab Initio Calculation Study on Vibrational Spectra of Bis (C-p-carboranyl) (C2B10H11)2

Chem. J. Chinese Universities ›› 1997, Vol. 18 ›› Issue (8): 1361.

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Ab Initio Calculation Study on Vibrational Spectra of Bis (C-p-carboranyl) (C₂B₁₀H₁₁)₂

ZHANG Ming-Yu, YU Wei-Zhou, ZHOU Jian-Wei, SUN Chia-Chung

Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023

Received:1997-03-11 Online:1997-08-24 Published:1997-08-24

Abstract

Abstract: Geometrical optimization and theoretical calculation of the vibrational spectra have been performed for his(C-p-carboranyl) (C₂B₁₀H₁₁)₂ by using Gaussian 94 program at STO-3Gand 6-31Gbasis sets respectively. The optimization bond lengths are in agreement with X-ray experimental values. The calculated results show that in the title compound two icosa-hedral carboranyl cages seem rigid and the D_5d arrangement is more stable than the D_5h ar-rangement. The assignments have been made on the basis of analysis of vibrational mode.The carboranyl cage can be regarded as a pseudoatom. Raman line at 250cm^-1 correspounds to the quasidiatomic molecule vibration.

Key words: Condensed carborane, Vibrational spectrum, Quasidiatomic molecule

CLC Number:

O641.12

TrendMD:

ZHANG Ming-Yu, YU Wei-Zhou, ZHOU Jian-Wei, SUN Chia-Chung . Ab Initio Calculation Study on Vibrational Spectra of Bis (C-p-carboranyl) (C₂B₁₀H₁₁)₂[J]. Chem. J. Chinese Universities, 1997, 18(8): 1361.

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Ab Initio Calculation Study on Vibrational Spectra of Bis (C-p-carboranyl) (C₂B₁₀H₁₁)₂

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