Substituent Effects in Cation/pi Interactions Revisited: A General Approach from Intrinsic Properties of the Arenes

Abstract

[eng] The controversial proposal that substituent effects in cation-p 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 p-polarization effects to properly describe cation-p interactions