Quantum chemical evaluation of dissociation constants. Test calculations

DOI: https://doi.org/10.26565/2220-637X-2016-26-07
Keywords: pKa, quantum chemistry, thermodynamic cycle

Abstract

The results of nonempirical pKa calculations, based on different thermodynamic cycles, are presented. The inorganic systems which include up to four atoms have been investigated. The obtained data lead to conclusion about vital importance of taking into account of electron correlation effects at the B3LYP functional level. The double-zeta basis set with one set of polarization and diffuse functions is enough for adequate estimations of small systems with wide pKa interval.

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Published
2016-05-05
Cited
How to Cite
Onizhuk, M. O., Ivanov, V. V., Kholin, Y. V., & Panteleimonov, A. V. (2016). Quantum chemical evaluation of dissociation constants. Test calculations. Kharkiv University Bulletin. Chemical Series, (26), 65-72. https://doi.org/10.26565/2220-637X-2016-26-07
Issue
No. 26 (2016): V. N. Karazin Kharkiv National University Bulletin. Chemical series
Section
Articles