Enhancing Carbon Acid pK<sub>a</sub> Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values
The prediction of the aqueous pK<sub>a</sub> of carbon acids by Quantitative Structure Property Relationship or cheminformatics-based methods is a rather arduous problem. Primarily, there are insufficient high-quality experimental data points measured in homogeneous conditions to allow f...
Main Authors: | Jeffrey Plante, Beth A. Caine, Paul L. A. Popelier |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2021-02-01
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Series: | Molecules |
Subjects: | |
Online Access: | https://www.mdpi.com/1420-3049/26/4/1048 |
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