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J Phys Chem A. 2011 Jun 23;115(24):6641-5. doi: 10.1021/jp202434p. Epub 2011 May 25.

Calculations of pKa of superacids in 1,2-dichloroethane.

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National Institute of Chemical Physics and Biophysics, 10 Ràˆvala Blvd., Tallinn 10143, Estonia.


Acidity calculations for some CH and NH superacids in 1,2-dichloroethane (DCE) were carried out using SMD and COSMO-RS continuum solvation models. After comparing the results of calculations with respective experimental pK(a) values it was found that the performance of SMD/M05-2X/6-31G* method is characterized by the mean unsigned error (MUE) of 0.5 pK(a) units and the slope of regression line of 0.915. The similar SMD/B3LYP/6-31G* approach was slightly less successful. The strong correlation over entire data set is confirmed by R(2) values of 0.990 and 0.984 for M05-2X and B3LYP functionals, respectively. The COSMO-RS method, while providing the value of the linear regression line slope similar to the corresponding values from SMD approach, characterized by rather loose correlation (R(2) = 0.823, MUE = 1.7 pK(a) units) between calculated and experimental pK(a) values in DCE solution.

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