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Quantum Mechanical Calculations of Orientation in Aromatic Substitution

Roberts, John D. and Streitwieser, Andrew, Jr. (1952) Quantum Mechanical Calculations of Orientation in Aromatic Substitution. Journal of the American Chemical Society, 74 (18). pp. 4723-4725. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20151022-140102381

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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.


Item Type:Article
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http://dx.doi.org/10.1021/ja01138a525DOIArticle
http://pubs.acs.org/doi/abs/10.1021/ja01138a525PublisherArticle
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.
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Funding AgencyGrant Number
Atomic Energy CommissionAT(30-1)905
Issue or Number:18
Record Number:CaltechAUTHORS:20151022-140102381
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20151022-140102381
Official Citation:Quantum Mechanical Calculations of Orientation in Aromatic Substitution1 John D. Roberts and Andrew Streitwieser Jr. Journal of the American Chemical Society 1952 74 (18), 4723-4725 DOI: 10.1021/ja01138a525
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:61437
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:26 Oct 2015 21:40
Last Modified:03 Oct 2019 09:08

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