Is polarization important in cation-pi interactions?
The 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.
Cubero
E
E
Departament de Bioquimica, Facultat de Quimica, Universitat de Barcelona, Marti i Franques 1, Barcelona 08028, Spain.
Luque
F J
FJ
Orozco
M
M