Abstract
The electronic structures of the ring-substituted benzoic acids were calculated by the INDO molecular orbital method. The results show that the charge densities of the reaction center remote from the substituents correlate with the substituent constants. The energies of the highest occupied molecular orbital (HOMO) and the lowest empty molecular orbital (LEMO) reflect also the substituent effects. The implication of the results in terms of chemical reactivity and information transmittance along the molecule is discussed.
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