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Accurate p KaCalculations for Carboxylic Acids Using Complete Basis Set and Gaussian-n Models Combined with CPCM Continuum Solvation Methods
Abstract
Complete Basis Set and Gaussian-n methods were combined with CPCM continuum solvation methods to calculate pK(a) values for six carboxylic acids. An experimental value of -264.61 kcal/mol for the free energy of solvation of H(+), DeltaG(s)(H(+)), was combined with a value for G(gas)(H(+)) of -6.28 kcal/mol to calculate pK(a) values with Cycle 1. The Complete Basis Set gas-phase methods used to calculate gas-phase free energies are very accurate, with mean unsigned errors of 0.3 kcal/mol and standard deviations of 0.4 kcal/mol. The CPCM solvation calculations used to calculate condensed-phase free energies are slightly less accurate than the gas-phase models, and the best method has a mean unsigned error and standard deviation of 0.4 and 0.5 kcal/mol, respectively. The use of Cycle 1 and the Complete Basis Set models combined with the CPCM solvation methods yielded pK(a) values accurate to less than half a pK(a) unit.
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Citations
Cites
On the structure and thermodynamics of solvated monoatomic ions using a hybrid solvation model
Topol, I. A., Tawa, G. J., Burt, S. K., & Rashin, A. A. (1999) · The Journal of Chemical Physics · doi:10.1063/1.480486 · Cited by 128
Cited by
Sulpizi, M., Gaigeot, M.-P., & Sprik, M. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct2007154 · Cited by 466
Basicity of Nucleophilic Carbenes in Aqueous and Nonaqueous SolventsTheoretical Predictions
Magill, A. M., Cavell, K. J., & Yates, B. F. (2004) · Journal of the American Chemical Society · doi:10.1021/ja038973x · Cited by 451
Kelly, C. P., Cramer, C. J., & Truhlar, D. G. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp055336f · Cited by 445
Klamt, A., Eckert, F., Diedenhofen, M., & Beck, M. E. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp034688o · Cited by 287
De Meyer, T., Hemelsoet, K., Van Speybroeck, V., & De Clerck, K. (2014) · Dyes and Pigments · doi:10.1016/j.dyepig.2013.10.048 · Cited by 107
Metadata
- Authors
- Liptak, M. D., & Shields, G. C.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-07-07
- Volume
- 123
- Issue
- 30
- Pages
- 7314-7319
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2133627924
- Cited by
- 591
- References
- 1
- FWCI
- 10.84
- Type
- journal article
- Language
- en
- Open access
- closed
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