Abstract
An ab initio molecular orbital study shows that the face hydrogen of the zwitterionic hemiousene [7.111]-nido-(12)-7,8-dicarbahemiousene (C7H6+–B9C2H11−) is in a fluxional double minimum. It is primarily associated with B10 and forms unsymmetrical three-center bridges between B10–B9 or B10–B11. The transition barrier is about 2.5kcalmol−1. This structure is similar to that of the unsubstituted C2B9H12− ion and demonstrates that the cationic tropyliumyl substituent has little effect on the face. The hypothetical completely symmetrical ion B11H123− does not have a centered face hydrogen. The hydrogen is involved in a short, symmetrical bridge between face borons, and would be presumably fully fluxional in solution.
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