A Theoretical Study of Anion–π Interactions in Seven-Membered Rings

✍ Scribed by David Quiñonero; Antonio Frontera; Daniel Escudero; Pablo Ballester; Antonio Costa; Pere M. Deyà

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 410 KB
• Volume: 8
• Category: Article
• ISSN: 1439-4235
• DOI: 10.1002/cphc.200700100

✦ Synopsis

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–π 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–π interactions involving seven‐membered rings has been found in the solid state.