Gallivan, Justin P. and Dougherty, Dennis A. (1999) Can Lone Pairs Bind to a π System? The Water···Hexafluorobenzene Interaction. Organic Letters, 1 (1). pp. 103-106. ISSN 1523-7060. doi:10.1021/ol990577p. https://resolver.caltech.edu/CaltechAUTHORS:20200428-095146172
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Abstract
Ab initio calculations reveal a significant binding interaction between water and hexafluorobenzene in a geometry that points the oxygen lone pairs directly into the face of the π system. The geometry is as anticipated from electrostatic arguments emphasizing the substantial quadrupole moment of the aromatic. A second, off-axis geometry is also found which is also consistent with a substantial electrostatic interaction.
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| Additional Information: | © 1999 American Chemical Society. Received 10 April 1999. Published online 24 May 1999. We thank the NIH (NS34407) for support of this work. J.P.G. acknowledges Eastman Kodak for generous fellowship support. We thank Anthony P. West, Jr., for many helpful discussions. | ||||||
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| Issue or Number: | 1 | ||||||
| DOI: | 10.1021/ol990577p | ||||||
| Record Number: | CaltechAUTHORS:20200428-095146172 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20200428-095146172 | ||||||
| Official Citation: | Can Lone Pairs Bind to a π System? The Water···Hexafluorobenzene Interaction Justin P. Gallivan and and Dennis A. Dougherty Organic Letters 1999 1 (1), 103-106 DOI: 10.1021/ol990577p | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 102857 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | George Porter | ||||||
| Deposited On: | 29 Apr 2020 17:12 | ||||||
| Last Modified: | 16 Nov 2021 18:16 |
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