Abstract
A reaction potential map and its energy-component maps were computed for substituted benzenes by using STO-5G wavefunctions and were used to analyze the electrophilic aromatic substitution reaction. It was indicated that the relative rates of the reaction are primarily determined by the π-electron population on the benzene ring, while the product distribution is controlled by the charge-transfer interaction between the substituted benzene and the electrophilic reagent.
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