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An Attractive Interaction between the π-Cloud of C6F6and Electron-Donor Atoms
Abstract
A theoretical study of the possible interaction of the π-cloud of hexafluorobenzene (C 6 F 6 ) with several small electron-donor molecules (FH, HLi,:CH 2, NCH, and CNH) has been carried out. The calculations have been performed using HF, MP2, and hybrid HF/DFT methods (B3LYP) with the 6-31G** and 6-311++G** basis sets. The topology of the electron density of the complexes has been characterized using the AIM methodology. The characteristics of the electron density and molecular electrostatic potential maps of benzene and hexafluorobenzene have been compared. Finally, the results obtained from a search in the Cambridge Structural Database system of this kind of interaction are shown.
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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
The Bright Future of Unconventional σ/π‐Hole Interactions
Bauzá, A., Mooibroek, T. J., & Frontera, A. (2015) · ChemPhysChem · doi:10.1002/cphc.201500314 · Cited by 710
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
Self-citationPhilip, 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
- Alkorta, I., Rozas, I., & Elguero, J.
- Venue
- The Journal of Organic Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1997-07-01
- Volume
- 62
- Issue
- 14
- Pages
- 4687-4691
- ISSN
- 0022-3263 (ISSN-L)
- 1520-6904
- OpenAlex
- W2007686477
- Cited by
- 180
- References
- 0
- FWCI
- 3.75
- Type
- journal article
- Language
- en
- Open access
- closed
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- Alkorta, I., Rozas, I., & Elguero, J. (1997). An Attractive Interaction between the π-Cloud of C6F6and Electron-Donor Atoms. The Journal of Organic Chemistry. https://doi.org/10.1021/jo970125v
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