MINDO-Forces calculations of allyl and crotyl systems. Part 1. Theoretical study with complete optimization of geometry

Abstract

MINDO-Forces calculations have been performed on the allyl and crotyl systems. For the allyl system it was found that the stability and the CĈC angle increase from the allyl cation, to the radical, to the anion. Calculations predict no (1,3)π interaction for allyl cation. The heat of formation and the rotation barrier for the allyl system are in fairly good agreement with the experimental values and theoretical calculations. In the case of the crotyl system, the stability increases from the cation, to the radical, to the anion. The methyl group is electron-releasing in the case of crotyl cation and electron-withdrawing in the case of crotyl anion.