Barrier to 1,3-sigmatropic shift in odd electron ions. A MINDO/3 study of H,OH, CH3 and C6H5 migration |
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Authors: | Y. Hoppilliard G. Bouchoux |
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Abstract: | Critical energies for 1,3-R sigmatropic migrations (R?H, OH, CH3 and C6H5) have been calculated by means of the MINDO/3 method. This investigation was carried out for the system [RCH2CH?CH2]+˙ and the results indicated that hydroxyl group migration is energetically favoured (critical energy = 53 kJ mol?1). Calculations are also presented for [3-buten-2-ol]+˙ isomerizations. The lowest energy pathway is related to the [2-buten-1-ol]+˙; the corresponding critical energy for OH migration is equal to 33 kJ mol?1 in this case. |
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