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Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation-pi Interactions
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Energetically favorable cation-pi interactions play important roles in numerous molecular recognition processes in chemistry and biology. Herein, we present synergistic experimental and computational physical organic chemistry studies on 2,6-diarylanilines that contain flanking meta/parasubstituted aromatic rings adjacent to the central anilinium ion. A combination of measurements of pK(a) values, structural analyses of 2,6-diarylanilinium cations, and quantum chemical analyses based on the quantitative molecular orbital theory and a canonical energy decomposition analysis (EDA) scheme reveal that through-space cation-pi interactions essentially contribute to observed trends in proton affinities and pK(a) values of 2,6-diarylanilines.
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PADIAL, Joan Simó, et al. Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation-pi Interactions. Journal of Organic Chemistry. 2017. Vol. 82, num. 18, pags. 9418-9424. ISSN 0022-3263. [consulted: 20 of August of 2026]. Available at: https://hdl.handle.net/2445/127932