Is polarization important in cation-π interactions?
Proceedings of the National Academy of Sciences of the United States of America, ISSN: 0027-8424, Vol: 95, Issue: 11, Page: 5976-5980
1998
- 256Citations
- 84Captures
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Metrics Details
- Citations256
- Citation Indexes256
- 256
- CrossRef230
- Captures84
- Readers84
- 84
Article Description
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.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=0032568609&origin=inward; http://dx.doi.org/10.1073/pnas.95.11.5976; http://www.ncbi.nlm.nih.gov/pubmed/9600902; https://pnas.org/doi/full/10.1073/pnas.95.11.5976; https://dx.doi.org/10.1073/pnas.95.11.5976; https://www.pnas.org/content/95/11/5976
Proceedings of the National Academy of Sciences
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