Issue 2, 2014

Computation of standard equilibrium acidity of C–H acids in ionic media: shedding light on predicting changes of chemical behavior by switching solvent system from molecular to ionic

Abstract

An SMD implicit–explicit approach was developed that allows reproduction of experimental pKa values of various carbon acids in ionic liquids with a mean unsigned error of 1.28 pK units, which is comparable in magnitude to those authentic pKa calculations in conventional molecular solvents. This model may be used for predicting more pKa values in RTILs and may also offer clues for studying other thermodynamic quantities.

Graphical abstract: Computation of standard equilibrium acidity of C–H acids in ionic media: shedding light on predicting changes of chemical behavior by switching solvent system from molecular to ionic

Supplementary files

Article information

Article type
Research Article
Submitted
15 Dec 2013
Accepted
27 Dec 2013
First published
29 Jan 2014

Org. Chem. Front., 2014,1, 176-180

Computation of standard equilibrium acidity of C–H acids in ionic media: shedding light on predicting changes of chemical behavior by switching solvent system from molecular to ionic

X. Xue, C. Yang, X. Li and J. Cheng, Org. Chem. Front., 2014, 1, 176 DOI: 10.1039/C3QO00070B

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