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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...

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Detalles Bibliográficos
Autores principales:	Glasovac, Zoran, Kovačević, Borislav
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
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

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