提出了一个稠合型簇合物的稠合规则,讨论了唐氏拓扑结构规则和Mingos稠合规则的推广,扩大了两个稠合规则的应用范围。研究了在稠合型簇合物中Teo的C2模型与Mingos稠合规则、推广的唐氏拓扑结构规则和本文提出的稠合规则之间的关系。同时...提出了一个稠合型簇合物的稠合规则,讨论了唐氏拓扑结构规则和Mingos稠合规则的推广,扩大了两个稠合规则的应用范围。研究了在稠合型簇合物中Teo的C2模型与Mingos稠合规则、推广的唐氏拓扑结构规则和本文提出的稠合规则之间的关系。同时,利用提出的稠合型簇合物的稠合规则导出了超级簇合物"clusters of clusters"中原子和电子之间存在的魔数关系。展开更多
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 opt...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.展开更多
Various isomers of [B_ 20H_ 18] n-(n=0,2,4,6) anions are investigated by using the DFT method at B3LYP/6-31G* level to obtain the optimized geometries and the order of stability. The optimized bond lengths are consist...Various isomers of [B_ 20H_ 18] n-(n=0,2,4,6) anions are investigated by using the DFT method at B3LYP/6-31G* level to obtain the optimized geometries and the order of stability. The optimized bond lengths are consistent with the available experimental values. The calculated vibrational frequencies are all real, so all of these isomers should be stable structures where [a2-B_ 20H_ 18] 2-(3), [a2-B_ 20H_ 18]0(8) and [a2-B_ 20H_ 18] 6-(9) predicted in this paper were not discovered. Moreover, the analyses on counting of skeletal bonding electrons show that isomers 1—7 obey the electronic requirement predicted by the mno rule, but isomers 8 and 9 are two exceptions.展开更多
文摘提出了一个稠合型簇合物的稠合规则,讨论了唐氏拓扑结构规则和Mingos稠合规则的推广,扩大了两个稠合规则的应用范围。研究了在稠合型簇合物中Teo的C2模型与Mingos稠合规则、推广的唐氏拓扑结构规则和本文提出的稠合规则之间的关系。同时,利用提出的稠合型簇合物的稠合规则导出了超级簇合物"clusters of clusters"中原子和电子之间存在的魔数关系。
文摘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.
文摘Various isomers of [B_ 20H_ 18] n-(n=0,2,4,6) anions are investigated by using the DFT method at B3LYP/6-31G* level to obtain the optimized geometries and the order of stability. The optimized bond lengths are consistent with the available experimental values. The calculated vibrational frequencies are all real, so all of these isomers should be stable structures where [a2-B_ 20H_ 18] 2-(3), [a2-B_ 20H_ 18]0(8) and [a2-B_ 20H_ 18] 6-(9) predicted in this paper were not discovered. Moreover, the analyses on counting of skeletal bonding electrons show that isomers 1—7 obey the electronic requirement predicted by the mno rule, but isomers 8 and 9 are two exceptions.
