Etude Analytique De l'INTERACTION De Deux Centres Radicalaires. Application Auxpolyenes

Abstract

The sudden polarization effectiis studied for a series of dodccahcxaiies. Results of minimal basis set ab initio calculations, followed by limitée configuration interaction, are presented. The observed tendencies are rationalized and an analytical formula is demonstrated, allowing calculation of the polarization for any twisted polyene as a function of the energy gap between its non-bonding orbitali and their derealization. Simple rules are presented which predict the existence, and the sign, of the sudden polarization effect for any non-substituted twisted olefin.