An Assessment of Theoretical Protocols for Calculation of the pKa Values of the Prototype Imidazolium Cation
Alison M. Magill A and Brian F. Yates A BA School of Chemistry, University of Tasmania, Hobart TAS 7001, Australia.
B Corresponding author. Email: Brian.Yates@utas.edu.au
Australian Journal of Chemistry 57(12) 1205-1210 https://doi.org/10.1071/CH04159
Submitted: 27 June 2004 Accepted: 2 September 2004 Published: 8 December 2004
Abstract
The highly accurate complete basis set method CBS-QB3 has been used in conjunction with the conductor-like polarized continuum (CPCM) method to predict the aqueous pKa values for the three different hydrogen atoms in the imidazolium cation. Excellent agreement was obtained with the available experimental values. The pKa for the deprotonation of imidazole was also calculated and found to be quite different from the experimental estimate. The protocol for the pKa calculation was carefully analyzed and some recommendations made about the choice of levels of theory.
Acknowledgments
This work was supported by the Australian Research Council and the Australian Partnership for Advanced Computing. A.M.M. is grateful for the provision of an Australian Postgraduate Award.
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