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Is polarization important in cation-π interactions?
Open accessAbstract
The importance of cation->aromatic polarization effects on cation-π interactions has been explored. Theoretical calculations demonstrate that polarization is a large contribution to cation-aromatic interactions, and particularly to cation-π interactions. For a series of compounds with a similar aromatic core, polarization is constant and makes small influence in the relative cation-binding energies. However, when the aromatic core changes polarization contributions might be very different. We found that the generalized molecular interaction potential with polarization is a very fast and powerful tool for the prediction of cation binding of aromatic compounds.
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Metadata
- Authors
- Cubero, E., Luque, F. J., & Orozco, M.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 1998-05-26
- Volume
- 95
- Issue
- 11
- Pages
- 5976-5980
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W1985026342
- Cited by
- 263
- References
- 0
- FWCI
- 8.32
- Type
- journal article
- Language
- en
- Open access
- green
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- CoChat. (2026). Citation check: Is polarization important in cation-π interactions? https://app.cochat.ai/papers/10.1073/pnas.95.11.5976
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- Cubero, E., Luque, F. J., & Orozco, M. (1998). Is polarization important in cation-π interactions? Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.95.11.5976
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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