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. doi:10.1021/ja01138a038. 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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| 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. | |||||||||
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| Issue or Number: | 18 | |||||||||
| DOI: | 10.1021/ja01138a038 | |||||||||
| 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: | 10 Nov 2021 22:49 |
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