ArticleACS omega2026
Linking Enol-Keto Tautomerization Ratios in β‑Diketones to Their Physical Properties Using Computational Quantum Chemistry.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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5 authors.
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Abstract
Tautomeric equilibria play an essential role in numerous chemical and biological reactions. Despite having structures that only differ by the position of one hydrogen atom, the chemical properties of prototropic tautomers can vary considerably, and consistently predicting their tautomer ratios remains an unsolved challenge. This project aims to determine the chemical and electronic structure factors that control the equilibrium ratio between the keto and enol forms of prototropic tautomers. We utilize computational quantum chemistry software to analyze the impact of substituent effects, intermolecular interactions, and solvent interactions (implicit and explicit) on the tautomerization ratio.
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