ArticleMolecules (Basel, Switzerland)2021
Deuterium Isotope Effects on Acid-Base Equilibrium of Organic Compounds.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed, 5 citations in OpenAlex.
- Photochemical Ring Opening of Cyclopropyl Silyl Ethers Enables β-β Coupling, Radical-Polar Crossover and Annulation.Angewandte Chemie (International ed. in English) · 2026Article
- Symmetry of Hydrogen Bonds: Application of NMR Method of Isotopic Perturbation and Relevance of Solvatomers.Molecules (Basel, Switzerland) · 2023Review
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Authors and funding
2 authors at 2 institutions in 2 countries.
Funding
Abstract
Deuterium isotope effects on acid-base equilibrium have been investigated using a combined path integral and free-energy perturbation simulation method. To understand the origin of the linear free-energy relationship of ΔpKa=pKaD2O-pKaH2O versus pKaH2O, we examined two theoretical models for computing the deuterium isotope effects. In Model 1, only the intrinsic isotope exchange effect of the acid itself in water was included by replacing the titratable protons with deuterons. Here, the dominant contribution is due to the difference in zero-point energy between the two isotopologues. In Model 2, the medium isotope effects are considered, in which the free energy change as a result of replacing H
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