Reliable and accurate prediction of basic pK[Formula: see text] values in nitrogen compounds: the pK[Formula: see text] shift in supramolecular systems as a case study

This article presents a quantitative structure–activity relationship (QSAR) approach for predicting the acid dissociation constant (pK[Formula: see text] ) of nitrogenous compounds, including those within supramolecular complexes based on cucurbiturils. The model combines low-cost quantum mechanical...

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Detalles Bibliográficos
Autores principales: Alcázar, Jackson J., Misad Saide, Alessandra C., Campodónico, Paola R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10540475/
https://www.ncbi.nlm.nih.gov/pubmed/37770903
http://dx.doi.org/10.1186/s13321-023-00763-3

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10540475/
https://www.ncbi.nlm.nih.gov/pubmed/37770903
http://dx.doi.org/10.1186/s13321-023-00763-3

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