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Issue 4, 2014
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Substituent effects in cation–π interactions revisited: a general approach based on intrinsic properties of the arenes

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Abstract

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.

Graphical abstract: Substituent effects in cation–π interactions revisited: a general approach based on intrinsic properties of the arenes

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Publication details

The article was received on 01 Oct 2013, accepted on 17 Nov 2013 and first published on 19 Nov 2013


Article type: Communication
DOI: 10.1039/C3CP54147A
Citation: Phys. Chem. Chem. Phys., 2014,16, 1322-1326
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    Substituent effects in cation–π interactions revisited: a general approach based on intrinsic properties of the arenes

    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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