Is polarization important in cation-pi interactions?

TitleIs polarization important in cation-pi interactions?
Publication TypeJournal Article
Year of Publication1998
AuthorsCubero, E, Luque FJ, Orozco M
JournalProceedings of the National Academy of Sciences of the United States of America
Pagination5976 - 5980
Date Published1998/05/26/
AbstractThe importance of cation->aromatic polarization effects on cation-pi interactions has been explored. Theoretical calculations demonstrate that polarization is a large contribution to cation-aromatic interactions, and particularly to cation-pi 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.