An Ab initio study of monofluorocyclohexadienyl anions

Abstract

Ab initio calculations have been performed upon the title species, and the 4-31 G wavefunctions analysed by both the Mulliken and projection operator procedures. The results confirm the importance of the I_π repulsion effect on the proportion of isomers formed from a single substrate, but do not distinguish between this hypothesis and the alternative one, of a strongly activating effect of fluorine meta to the point of attack, as the dominant factor in determining relative rates of reaction of two different molecules.