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Is polarization important in cation-π interactions?

By Elena Cubero, F. Javier Luque and Modesto Orozco

Abstract

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

Topics: Physical Sciences
Publisher: The National Academy of Sciences
Year: 1998
OAI identifier: oai:pubmedcentral.nih.gov:27570
Provided by: PubMed Central
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