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• W2406265836 endingPage "9006" @default.
• W2406265836 startingPage "8997" @default.
• W2406265836 abstract "In contrast to the great success of computational methodologies in molecular solvents, effective and accurate calculation of the fundamental bond energetic properties in ionic liquids (ILs) is essentially absent. This is largely due to the unusual complexity of handling solvation quantities of ILs and the lack of precisely determined bond parameters to serve as the authentic benchmark to calibrate the modeling methodology. Herein, we report the first accurate calculations of absolute pK(a) values in a commonly used IL, [Bmim][NTf2], with the carefully developed ion-biased cluster-continuum model. Experimental pK(a) values of benzoic acids and benzenethiols in [Bmim][NTf2] were reproduced with mean unsigned errors of only 0.3 and 0.5 pK(a) units, respectively, which enables theoretical approaches with a suitable strategy as a powerful tool to handle complicated problems in ILs and to eventually realize the rational design of the IL chemistry." @default.
• W2406265836 created "2016-06-24" @default.
• W2406265836 creator A5023719427 @default.
• W2406265836 creator A5053218778 @default.
• W2406265836 creator A5054631829 @default.
• W2406265836 creator A5058629788 @default.
• W2406265836 creator A5060551376 @default.
• W2406265836 date "2015-08-28" @default.
• W2406265836 modified "2023-10-13" @default.
• W2406265836 title "Toward Prediction of the Chemistry in Ionic Liquids: An Accurate Computation of Absolute p<i>K</i>_a Values of Benzoic Acids and Benzenethiols" @default.
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