ArticleAngewandte Chemie (International ed. in English)2022
Dissecting Solvent Effects on Hydrogen Bonding.
Article in Angewandte Chemie (International ed. in English), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed, 52 citations in OpenAlex.
- Comparative Experimental Raman, DFT, and Chemometric Characterization of Selected Phenolic Acids: Structural and Environmental Contributions to the Vibrational Response.Molecules (Basel, Switzerland) · 2026Article
- Role of 2-Hydroxyimines in Chiral Phosphoric Acid-Catalyzed Mannich-Type Reactions: Enhancing Reactivity and Selectivity via Dimerization.Journal of the American Chemical Society · 2026Article
- Solvation strategies for free-energy calculations in a halogen-bonded complex: implicit, explicit, and machine learning approaches.Chemical science · 2025Article
- Synthesis and Solvatochromism of New Thiazole Derivatives Bearing N,N-Bis(2-methoxyethyl) Benzenesulfonamide Moiety.Journal of fluorescence · 2025Article
- Solvent-Driven Modulation of Shuttling Dynamics in an Autonomous Chemically Fueled Information Ratchet.The journal of physical chemistry. B · 2025Article
- Article
- Beyond Deshielding: NMR Evidence of Shielding in Hydridic and Protonic Hydrogen Bonds.Journal of chemical theory and computation · 2025Article
- Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules.Journal of chemical theory and computation · 2025Article
- Intramolecular Versus Intermolecular Bonding in Drug Gemcitabine and Nucleobases: A Computational Study.Molecules (Basel, Switzerland) · 2025Article
- Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model.Journal of the American Chemical Society · 2025Article
- Biomimetic Total Synthesis and Paired Omics Identify an Intermolecular Diels-Alder Reaction as the Key Step in Lugdunomycin Biosynthesis.Journal of the American Chemical Society · 2025Article
- Unveiling Repulsion in Intramolecular H-Bonded Systems.Journal of the American Chemical Society · 2025Article
- Striking Impact of Solvent Polarity on the Strength of Hydrogen-Bonded Complexes: A Nexus Between Theory and Experiment.Angewandte Chemie (International ed. in English) · 2025Article
- Negative cooperativity in the formation of H-bond networks involving primary anilines.Chemical science · 2024Article
- Solvent effects in anion recognition.Nature reviews. Chemistry · 2024Review
- Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study.Molecules (Basel, Switzerland) · 2024Article
- Illuminating a Solvent-Dependent Hierarchy for Aromatic CH/π Complexes with Dynamic Covalent Glyco-Balances.JACS Au · 2024Article
- Blue Emission of Tetrafluorobenzocarbazole Under the Interactions of Nitrogen-oxygen Saturated hydrogen Bonds with Aggregated Proton Acid.Journal of fluorescence · 2023Article
- Construction of targetedFrontiers in oncology · 2023Article
- Dissecting Solvent Effects on Hydrogen Bonding.Angewandte Chemie (International ed. in English) · 2022Article
Corrections and comments
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The experimental isolation of H-bond energetics from the typically dominant influence of the solvent remains challenging. Here we use synthetic molecular balances to quantify amine/amide H-bonds in competitive solvents. Over 200 conformational free energy differences were determined using 24 H-bonding balances in 9 solvents spanning a wide polarity range. The correlations between experimental interaction energies and gas-phase computed energies exhibited wild solvent-dependent variation. However, excellent correlations were found between the same computed energies and the experimental data following empirical dissection of solvent effects using Hunter's α/β solvation model. In addition to facilitating the direct comparison of experimental and computational data, changes in the fitted donor and acceptor constants reveal the energetics of secondary local interactions such as competing H-bonds.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.