Abstract
The B3LYP/6-311++G (d,p) density functional method was used to investigate the gas-phase anion affinities of novel organic anion receptors containing cyclopentadiene, as a molecular backbone for the F−, Cl−, Br−, CH3O−, NO3−, CH3CO2− and CN− anions. The anion affinities of the designed compounds for anions were obtained in the range of 24–479 kJ mol−1. The induced aromaticity in the 5-membered ring of C5H4X upon interaction with the anions, A−, was used as a measure of C5H4X/A− interaction. Harmonic oscillator model of aromaticity and Nucleus-independent chemical shift were used as two indices of aromaticity. Interactions of the designed anion receptors with CH3O− and NO3− led to the highest and lowest induced aromaticity on cyclopentadiene ring, respectively.
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