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Updated: Jul 15, 2026

Preparation of Stable Bicyclic Aziridinium Ions and Their Ring-Opening for the Synthesis of Azaheterocycles
Published on: August 22, 2018
A theoretical study of anion-pi interactions in seven-membered rings
David Quiñonero1, Antonio Frontera, Daniel Escudero
1Department de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma de Mallorca, Baleares, Spain. david.quinonero@uib.es
Abstract:
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.
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