Structure, Stability and Electron-counting Rule of[B20H (18)]n-(n=0,2,4,6) Anionic Isomers

Abstract

Abstract: Various isomers of [B₂₀H₁₈]^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-B₂₀H₁₈]^2-(3), [a²-B₂₀H₁₈]⁰(8) and [a²-B₂₀H₁₈]^6-(9) predicted in this paper were not discovered. Moreover, the analyses on counting of skelet al bonding electrons show that isomers 1—7 obey the electronic requirement predicted by the mno rule, but isomers 8 and 9 are two exceptions.

Key words: Macropolyhedral boranes, Electron-counting mno rule, DFT method, Electronic state, Stability

CLC Number:

O641

TrendMD:

ZHANG Jian, ZHANG Ming-Yu, ZHAO Yuan-Yuan, CHEN Bao-Guo, SUN Chia-Chung. Structure, Stability and Electron-counting Rule of[B₂₀H(18)]^n-(n=0,2,4,6) Anionic Isomers[J]. Chem. J. Chinese Universities, 2005, 26(2): 337.

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Structure, Stability and Electron-counting Rule of[B₂₀H(18)]^n-(n=0,2,4,6) Anionic Isomers

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