The controversial proposal that substituent effects in cation–π interactions can be attributed mainly to electrostatic effects between the ion and local dipoles has been theoretically studied by analyzing 171 aromatics interacting with Na+. Our results stress the importance of both electrostatic and π-polarization effects to properly describe cation–π interactions.
A. Bauzá, P. M. Deyà, A. Frontera and D. Quiñonero, Phys. Chem. Chem. Phys., 2014, 16, 1322 DOI: 10.1039/C3CP54147A
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