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Stabilizing the Boat Conformation of Cyclohexane Rings

Dasgupta, Siddharth and Tang, Yongchun and Moldowan, J. Michael and Carlson, Robert M. K. and Goddard, William A., III (1995) Stabilizing the Boat Conformation of Cyclohexane Rings. Journal of the American Chemical Society, 117 (24). pp. 6532-6534. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20170320-154548487

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Abstract

In calculating the energetics for various conformers of the A, B, and C series of hopanoid hydrocarbons present in mature oil reservoirs, we find that the B series prefers the boat conformation (by 1.3-2.5 kcal/mol) for the D cyclohexane ring (see Figures 1 and 2). We analyze the structural elements responsible for stabilizing this boat conformation, identify the key features, and illustrate how one might stabilize boat conformations of other systems.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/ja00129a017DOIArticle
http://pubs.acs.org/doi/abs/10.1021/ja00129a017PublisherArticle
ORCID:
AuthorORCID
Dasgupta, Siddharth0000-0002-9161-7457
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1995 American Chemical Society. Received November 28, 1994. This research was funded by Chevron Petroleum Technology and by NSF (CHE 91-100289). The facilities of the MSC are also supported by grants from DOE-AICD, NSF-ACR, Allied-Signal Corp., Asahi Chemical, Asahi Glass, BF Goodrich, Vestar, Hughes Research, and Beckman Institute.
Funders:
Funding AgencyGrant Number
Chevron Petroleum Technology Co.UNSPECIFIED
NSFCHE 91-100289
Department of Energy (DOE)UNSPECIFIED
Allied-SignalUNSPECIFIED
Asahi ChemicalUNSPECIFIED
Asahi GlassUNSPECIFIED
BF GoodrichUNSPECIFIED
VestarUNSPECIFIED
Hughes Research LaboratoriesUNSPECIFIED
Caltech Beckman InstituteUNSPECIFIED
Record Number:CaltechAUTHORS:20170320-154548487
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20170320-154548487
Official Citation:Stabilizing the Boat Conformation of Cyclohexane Rings Siddharth Dasgupta, Yongchun Tang, J. Michael Moldowan, Robert M. K. Carlson, and William A. Goddard III Journal of the American Chemical Society 1995 117 (24), 6532-6534 DOI: 10.1021/ja00129a017
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:75258
Collection:CaltechAUTHORS
Deposited By: George Porter
Deposited On:20 Mar 2017 23:07
Last Modified:20 Mar 2017 23:07

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