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Is Polarization Important in Cation-π Interactions?
Elena Cubero, F. Javier Luque and Modesto Orozco
Proceedings of the National Academy of Sciences of the United States of America
Vol. 95, No. 11 (May 26, 1998), pp. 5976-5980
Published by: National Academy of Sciences
Stable URL: http://www.jstor.org/stable/45316
Page Count: 5
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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.
Proceedings of the National Academy of Sciences of the United States of America © 1998 National Academy of Sciences