Theoretical and Crystallographic Study of the Dual σ/π Anion Binding Affinity of Quinolizinylium Cation
Carolina Estarellas1, Antonio Frontera1, David Quiñonero1
1Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain.
Abstract:
Benzoquinolizinylium salts are important compounds in the regulation of transmembrane conductance regulator channels. In this manuscript, the geometrical position (σ/π) of the counteranion in quinolizinylium salts has been studied by means of ab initio calculations at the RI-MP2(full)/6-31++G** level of theory. A search in the Cambridge Structural Database determines that the position of the anion depends upon its nature. Halogen anions prefer anion-σ interactions, and BF4(-) and PF6(-) anions prefer anion-π interactions. The dual σ/π binding affinity of title compound has been studied by means of ab initio and molecular interaction potential with polarization (MIPp) calculations and the Bader's theory of "atoms-in-molecules".
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