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Modeling pK(a) of the Brønsted Bases as an Approach to the Gibbs Energy of the Proton in Acetonitrile
A simple but efficient computational approach to calculate pK(a) in acetonitrile for a set of phosphorus, nitrogen, and carbon bases was established. A linear function that describes relations between the calculated ΔG’(a.sol)(BH(+)) and pK(a) values was determined for each group of bases. The best...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9502073/ https://www.ncbi.nlm.nih.gov/pubmed/36142490 http://dx.doi.org/10.3390/ijms231810576 |