Ab initio calculations on the isomerization of the 1,5-hexadiyne radical cation |
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Authors: | W. J. Hart |
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Affiliation: | 1. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, Leiden, The Netherlands
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Abstract: | Ab initio calculations at the MRCI//ROHF/6-31G** level suggest that the 1,5-hexadiyne radical cation is not stable and isomerizes to the 1,2,4,5-hexatetraene radical cation without a barrier. After this rearrangement, the internal energy of the ions will be sufficient for a subsequent isomerization to the benzene structure. At energies of about 1 eV above the vertical ionization energy, the 1,5-hexadiyne radical cation may dissociate to linear neutral and ionic C3H3 fragments. These results are in excellent agreement with previous experiments. |
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