AM1 STUDY OF PHOTOELECTRON-SPECTRA .7. ALLYL ALCOHOL, ALLYLAMINE, ANDALLYLMERCAPTANE

The correlation between the group dipole moments of substituents and t he experimental values of ionization potentials has demonstarted that the position of the lower ionic pi state of allylamine, allylmercaptan e, allyl alcohol, and other organic allyl derivatives (except allyl br omide) was determined by the field effect. The empirically obtained co nclusions were confirmed by semiempirical AM1 studies. The mechanism o f destabilization of energetically unfavorable rotational isomers in t he above series of compounds was considered, and it was found that thi s destabilization is caused mainly by electrostatic interaction.