Abstract
An ab initio PD/LSF and (exp-6-1) model was used to elucidate the substituent interaction in o-, m- and p-difluorobenzene. The atomic charges were obtained by means of the ab initio potential derived least-squares fitting method, and the interaction energy was divided into repulsion, dispersion and coulombic components using (exp-6-1) non-bonded potential functions. It is concluded that the total energy difference between the three molecules arises mainly from the non-bonded interaction of the substituents, and that the coulombic interaction dominates the total interaction energy and changes greatly from one molecule to another. The distorted rings also contribute to the total energy difference. This model provides a useful, simple and easily understood approximation of substituent interaction.
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