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On the Accuracy of the Direct Method to Calculate pK(a) from Electronic Structure Calculations
[Image: see text] The direct method (HA((soln)) ⇌ A((soln))(–) + H((soln))(+)) for calculating pK(a) of monoprotic acids is as efficient as thermodynamic cycles. A selective adjustment of proton free energy in solution was used with experimental pK(a) data. The procedure was analyzed at different le...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7872415/ https://www.ncbi.nlm.nih.gov/pubmed/33356255 http://dx.doi.org/10.1021/acs.jpca.0c08283 |