Bis(C-p-carboranyl)(C_2B_(10)H_(11))_2振动光谱的从头算研究  

Ab Initio Calculation Study on Vibrational Spectra of Bis (C-p-carboranyl) (C_2B_(10)H_(11))_2

作　　者：张明瑜[1] 于微舟[1] 邹建卫 孙家钟 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130023

出　　处：《高等学校化学学报》1997年第8期1361-1363,共3页Chemical Journal of Chinese Universities

基　　金：国家教育委员会博士点基金;国家自然科学基金

摘　　要：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-3G and 6-31G basis 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 D5d arrangement is more stable than the D5h 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.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-3G and 6-31G basis 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 D5d arrangement is more stable than the D5h 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.

关 键 词：振动光谱 稠合型 碳硼烷 从头算 

分 类 号：O641.12[理学—物理化学]