ArticleMolecules (Basel, Switzerland)2022
An Accurate Approach for Computational pKa Determination of Phenolic Compounds.
Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- Can Graph Neural Networks Understand Chemical Elements?Journal of chemical information and modeling · 2026Article
- The importance of counterion association in the calculated binding constants of CaRSC advances · 2026Article
- Accurate Prediction of pKb in Amines: Validation of the CAM-B3LYP/6-311+G(d,p)/SMD Model.The journal of physical chemistry. A · 2026Article
- Article
- Calibrating the gap: a user-friendly aqueous [Formula: see text] prediction protocol for organic acids, alcohols, and amines.Journal of computer-aided molecular design · 2025Article
- Experimental and Theoretical Studies on Reaction Kinetics, Mechanism, and Degradation of Quinoline-Based Herbicide with Hydroxyl Radical, Sulphate Radical Anion, and Hydrated Electron.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Predicting pRSC advances · 2025Article
- Physicochemical Properties of 4-(4-Hydroxyphenyl)-butan-2-one ("Raspberry Ketone") Evaluated Using a Computational Chemistry Approach.ACS omega · 2024Article
- Towards the "Eldorado" of pKa Determination: A Reliable and Rapid DFT Model.Molecules (Basel, Switzerland) · 2024Article
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7 authors.
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Abstract
Computational chemistry is a valuable tool, as it allows for in silico prediction of key parameters of novel compounds, such as pKa. In the framework of computational pKa determination, the literature offers several approaches based on different level of theories, functionals and continuum solvation models. However, correction factors are often used to provide reliable models that adequately predict pKa. In this work, an accurate protocol based on a direct approach is proposed for computing phenols pKa. Importantly, this methodology does not require the use of correction factors or mathematical fitting, making it highly practical, easy to use and fast. Above all, DFT calculations performed in the presence two explicit water molecules using CAM-B3LYP functional with 6-311G+dp basis set and a solvation model based on density (SMD) led to accurate pKa values. In particular, calculations performed on a series of 13 differently substituted phenols provided reliable results, with a mean absolute error of 0.3. Furthermore, the model achieves accurate results with -CN and -NO
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