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Can Lone Pairs Bind to a π System? The Water···Hexafluorobenzene Interaction
Abstract
[formula: see text] 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 pi 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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Citations
Cited by
Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures
Salonen, L. M., Ellermann, M., & Diederich, F. (2011) · Angewandte Chemie International Edition · doi:10.1002/anie.201007560 · Cited by 1,539
Lone Pair−Aromatic Interactions: To Stabilize or Not to Stabilize
Egli, M., & Sarkhel, S. (2007) · Accounts of Chemical Research · doi:10.1021/ar068174u · Cited by 587
Interaction of Anions with Perfluoro Aromatic Compounds
Alkorta, I., Rozas, I., & Elguero, J. (2002) · Journal of the American Chemical Society · doi:10.1021/ja025693t · Cited by 527
Philip, V., Harris, J., Adams, R., Nguyen, D., Spiers, J., Baudry, J., Howell, E. E., & Hinde, R. J. (2011) · Biochemistry · doi:10.1021/bi200066k · Cited by 109
Metadata
- Authors
- Gallivan, J. P., & Dougherty, D. A.
- Venue
- Organic Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-05-24
- Volume
- 1
- Issue
- 1
- Pages
- 103-106
- ISSN
- 1523-7052 (ISSN-L)
- 1523-7060
- OpenAlex
- W1985588123
- Cited by
- 176
- References
- 0
- FWCI
- 4.04
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Can Lone Pairs Bind to a π System? The Water···Hexafluorobenzene Interaction. https://app.cochat.ai/papers/10.1021/ol990577p
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- Gallivan, J. P., & Dougherty, D. A. (1999). Can Lone Pairs Bind to a π System? The Water···Hexafluorobenzene Interaction. Organic Letters. https://doi.org/10.1021/ol990577p
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
