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An Assessment of Theoretical Protocols for Calculation of the pKa Values of the Prototype Imidazolium Cation

journal contribution
posted on 2023-05-16, 15:38 authored by Magill, AM, Brian YatesBrian Yates
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.

History

Publication title

Australian Journal of Chemistry

Volume

57

Issue

12

Pagination

1205-1210

ISSN

0004-9425

Department/School

School of Natural Sciences

Publisher

CSIRO Publishing

Place of publication

Collingwood

Repository Status

  • Restricted

Socio-economic Objectives

Expanding knowledge in the chemical sciences

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