A theoretical study of anion–pi interactions in seven-membered rings

Several complexes of tropylium (1) with anions are optimized at the RI-MP2(full)/6-31++G** level of theory. This binding unit can interact very favorably with anions, and it combines the strength of the electrostatic interaction with the directionality of the anion-pi interaction. The complexes of 1 with anions are characterized by means of the Bader theory of atoms-in-molecules, and the physical nature of the interaction has been analyzed by means of the molecular interaction potential with polarization tool. Experimental evidence of anion-pi interactions involving seven-membered rings has been found in the solid state.

A theoretical study of anion–pi interactions in seven-membered rings

D. Quiñonero, A. Frontera, D. Escudero, P. Ballester, A. Costa, P. M. Deyà

ChemPhysChem 2007, 8, 1182-1187

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