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An Assessment of Theoretical Protocols for Calculation of the pKa Values of the Prototype Imidazolium Cation
Citation
Magill, AM and Yates, BF, An Assessment of Theoretical Protocols for Calculation of the pKa Values of the Prototype Imidazolium Cation, Australian Journal of Chemistry, 57, (12) pp. 1205-1210. ISSN 0004-9425 (2004) [Refereed Article]
DOI: doi:10.1071/CH04159
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.
Item Details
| Item Type: | Refereed Article |
|---|---|
| Research Division: | Chemical Sciences |
| Research Group: | Organic chemistry |
| Research Field: | Physical organic chemistry |
| Objective Division: | Expanding Knowledge |
| Objective Group: | Expanding knowledge |
| Objective Field: | Expanding knowledge in the chemical sciences |
| UTAS Author: | Magill, AM (Miss Alison Magill) |
| UTAS Author: | Yates, BF (Professor Brian Yates) |
| ID Code: | 31991 |
| Year Published: | 2004 |
| Web of Science® Times Cited: | 82 |
| Deposited By: | Chemistry |
| Deposited On: | 2004-08-01 |
| Last Modified: | 2005-05-30 |
| Downloads: | 0 |
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