Ab initio calculations on 1,2-hydrogen shifts in the benzene radical cation and on carbon scrambling via an isomerization to the fulvene structure |
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Authors: | W J van der Hartcor |
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Institution: | 1. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, Leiden, The Netherlands
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Abstract: | Multireference configuration interaction (MRCI//6-31G**) ab initio calculations show that the barrier for hydrogen scrambling in the benzene radical cation is about 50 kcal mol?1. Once the internal energy is sufficient for a 1,2-hydrogen shift, the moving hydrogen can go to any position in the ring. The barrier for carbon scrambling via an isomerization to the fulvene structure is about 17 kcal mol?1 higher than that for hydrogen scrambling. Both of these values are far below the dissociation limit. |
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