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Theoretical investigations of the trimethylene biradical

Hay, P. J. and Hunt, W. J. and Goddard, W. A., III (1972) Theoretical investigations of the trimethylene biradical. Journal of the American Chemical Society, 94 (2). pp. 638-640. ISSN 0002-7863. doi:10.1021/ja00757a057.

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There is currently much interest in establishing the mechanisms and potential surfaces involved in the geometric and structural isomerizations of small cyclic compounds such as cyclopropane. We report here the results of ab initio calculations on several configurations of trimethylene (open cyclopropane) using the generalized valence bond (GVB) method.

Item Type:Article
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Goddard, W. A., III0000-0003-0097-5716
Additional Information:© 1976 American Chemical Society Received September 7, 1971. Partially supported by a grant (PF-013) front the President’s Fund of the California Institute of Technology and by a grant (GP15423) from the National Science Foundation.
Funding AgencyGrant Number
NSF Graduate Research FellowshipUNSPECIFIED
National Defense Science and Engineering Graduate (NDSEG) FellowshipUNSPECIFIED
Alfred P. Sloan FoundationUNSPECIFIED
Caltech President’s FundUNSPECIFIED
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Arthur Amos Noyes Laboratory of Chemical Physics4269
Issue or Number:2
Record Number:CaltechAUTHORS:20210709-153802732
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:109757
Deposited By: Donna Wrublewski
Deposited On:09 Jul 2021 17:18
Last Modified:16 Nov 2021 19:37

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