Potential Energy Curves for Cation−π Interactions: Off-Axis Configurations Are Also Attractive
The Journal of Physical Chemistry A2009Vol. 113(48), pp. 13628–13632
Citations Over TimeTop 10% of 2009 papers
Abstract
Accurate potential energy surfaces for benzene.M complexes (M = Li+, Na+, K+, and NH4+) are obtained using coupled-cluster theory through perturbative triple excitations, CCSD(T). Our computations show that off-axis cation-pi interactions, where the cation is not directly above the aromatic ring, can be favorable and may influence molecular recognition. Even perpendicular, side-on interactions retain 18-32% of their pi-face interaction energy in the gas phase, making their bond strengths comparable to hydrogen bonds in the gas phase. Solvent effects have been explored for each complex using the polarizable continuum model.
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