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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
Author:Magill, AM (Miss Alison Magill)
Author:Yates, BF (Professor Brian Yates)
ID Code:31991
Year Published:2004
Web of Science® Times Cited:74
Deposited By:Chemistry
Deposited On:2004-08-01
Last Modified:2005-05-30
Downloads:0

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