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Small-Ring Compounds. X. Molecular Orbital Calculations of Properties of Some Small-Ring Hydrocarbons and Free Radicals

Roberts, John D. and Streitwieser, Andrew, Jr. and Regan, Clare M. (1952) Small-Ring Compounds. X. Molecular Orbital Calculations of Properties of Some Small-Ring Hydrocarbons and Free Radicals. Journal of the American Chemical Society, 74 (18). pp. 4579-4582. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20151022-140102084

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Abstract

The molecular orbital (LCAO) method has been used to calculate the electron delocalization energies, bond orders and freevalence indexes of some cyclic small-ring hydrocarbons and free radicals including a number of cyclobutadiene derivatives. It is concluded that the (4n + 2) π-electron rule of aromatic stability can only be justified by the simple molecular orbital treatment for monocyclic conjugated polyolefins.


Item Type:Article
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URLURL TypeDescription
http://dx.doi.org/10.1021/ja01138a038DOIArticle
http://pubs.acs.org/doi/abs/10.1021/ja01138a038PublisherArticle
Additional Information:© 1952 American Chemical Society. Received March 17, 1952. Supported in part by the program of research of the United States Atomic Energy Commission under Contract AT(30-1)-905. We are much indebted to Professor W.G. McMillan, Jr., for advice on methods of calculation and to Professors C.A. Coulson and G. W. Wheland for helpful suggestions.
Funders:
Funding AgencyGrant Number
Atomic Energy CommissionAT(30-1)-905
Issue or Number:18
Record Number:CaltechAUTHORS:20151022-140102084
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20151022-140102084
Official Citation:Small-Ring Compounds. X. Molecular Orbital Calculations of Properties of Some Small-Ring Hydrocarbons and Free Radicals John D. Roberts, Andrew Streitwieser Jr., and Clare M. Regan Journal of the American Chemical Society 1952 74 (18), 4579-4582 DOI: 10.1021/ja01138a038
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:61436
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:26 Oct 2015 21:39
Last Modified:03 Oct 2019 09:08

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