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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
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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.

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