Barrier to 1,3‐sigmatropic shift in odd electron ions. A MINDO/3 study of H, OH, CH3 and C6H5 migration
- 1 October 1982
- journal article
- Published by Wiley in Journal of Mass Spectrometry
- Vol. 17 (10) , 534-536
- https://doi.org/10.1002/oms.1210171014
Abstract
Critical energies for 1,3‐R sigmatropic migrations (RH, OH, CH3 and C6H5) have been calculated by means of the MINDO/3 method. This investigation was carried out for the system [RCH2CHCH2]+˙ 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.Keywords
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