Published July 1999
| public
Journal Article
Can Lone Pairs Bind to a π System? The Water···Hexafluorobenzene Interaction
- Creators
- Gallivan, Justin P.
-
Dougherty, Dennis A.
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.
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.Additional details
- Eprint ID
- 102857
- DOI
- 10.1021/ol990577p
- Resolver ID
- CaltechAUTHORS:20200428-095146172
- NS34407
- NIH
- Eastman Kodak Company
- Created
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2020-04-29Created from EPrint's datestamp field
- Updated
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2021-11-16Created from EPrint's last_modified field