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Published September 1, 1952 | public
Journal Article

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.

Additional Information

© 1952 American Chemical Society. Received March 11, 1952. Supported by the research program of the U. S. Atomic Energy Commission under contract AT(30-1)905. We are deeply indebted to Dr. W. G. McMillan Jr., for advice on methods of calculation.

Additional details

Created:
August 19, 2023
Modified:
October 25, 2023