Publication: Reliable and accurate prediction of basic pKa values in nitrogen compounds: the pKa shift in supramolecular systems as a case study
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Abstract
This article presents a quantitative structure–activity relationship (QSAR) approach for predicting the acid dissociation constant (pKa ) of nitrogenous compounds, including those within supramolecula...
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Citation
Alcázar J, Misad Saide AC, Campodónico PR. 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. J Cheminform. 2023 Sep 28;15(1):90. doi: 10.1186/s13321-023-00763-3
Keywords
Acidity , QSAR , Quantum descriptors , DFT , Cucurbiturils
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