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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...

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Detalles Bibliográficos
Autores principales: Dutra, Felipe Ribeiro, Silva, Cleuton de Souza, Custodio, Rogério
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
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