Semi-empirical calculation including all valence electrons. The effect of fluorine substitution in benzenes and pyridines

Abstract

The method of treating all valence electrons in a molecule by the molecular-orbital method proposed by Pople. Segal, and Santry, and called by them CNDO/2, is applied to some fluorinated benzenes and pyridines. The results are used to calculated, and compare with experiment dipole moments, ionisation potentials derived from molecular photoelectron spectroscopy, and the principal components of the magnetic-shielding tensor of the fluorine nucleus.