Quantum Mechanical Calculations of Orientation in Aromatic Substitution

Abstract

Wheland has shown definitely that the molecular orbital method makes possible a single unified treatment of electrophilic, free-radical and nucleophilic substitution reactions of aromatic molecules. His approach was based on calculations of the energies of activated complexes of type I where z is a unit positive charge, an unpaired electron or a unit negative charge depending on whether the attacking reagent (R) is an electrophilic, radical or nucleophilic species.

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