A new MINDO/3 study of rearrangements in barbaralyl cations
Abstract
The MINDO/3 potential surface of some barbaralyl cations (R-C9H8+; R = H, CH3, OH, C6H5, etc.) has been studied. Some MNDO and STO-3G calculations have also been performed. The results of the present work strongly suggest that cations with R = H, CH3, Ph, and p-CH3OC6H4 rearrange via intermediates but they do not undergo a direct process as previously proposed. Protonated barbaralone rearranges by a Cope mechanism. Activation energies calculated by MINDO/3 are in good agreement with experimental data.