ReviewMolecules (Basel, Switzerland)2017
Hydrogen Atomic Positions of O-H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with ¹H-NMR Chemical Shifts and X-ray Diffraction Methods.
Review in Molecules (Basel, Switzerland), 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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19 citing papers in PubMed.
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- Structural Studies of Monounsaturated and ω-3 Polyunsaturated Free Fatty Acids in Solution with the Combined Use οf NMR and DFT Calculations-Comparison with the Liquid State.Molecules (Basel, Switzerland) · 2023Article
- Crystal and molecular structures of fac-[Re(Bid)(PPhActa crystallographica. Section C, Structural chemistry · 2022Article
- Study of the Addition Mechanism of 1The Journal of organic chemistry · 2022Article
- Analytical and Structural Tools of Lipid Hydroperoxides: Present State and Future Perspectives.Molecules (Basel, Switzerland) · 2022Review
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- NMR and Computational Studies as Analytical and High-Resolution Structural Tool for Complex Hydroperoxides and DiastereomericMolecules (Basel, Switzerland) · 2020Article
- Crystal structures of tolfenamic acid polymorphic forms I and II with precise hydrogen-atom positions for nuclear magnetic resonance studies.Acta crystallographica. Section E, Crystallographic communications · 2020Article
- Article
- DFT Calculations ofMolecules (Basel, Switzerland) · 2020Article
- Solvent-Dependent Structures of Natural Products Based on the Combined Use of DFT Calculations andMolecules (Basel, Switzerland) · 2019Article
- High Resolution NMR Spectroscopy as a Structural and Analytical Tool for Unsaturated Lipids in Solution.Molecules (Basel, Switzerland) · 2017Review
- Special Issue: Intramolecular Hydrogen Bonding 2017.Molecules (Basel, Switzerland) · 2017Article
- From Intermolecular Interactions to Texture in Polycrystalline Surfaces of 1,ω-alkanediols (ω = 10-13).Molecules (Basel, Switzerland) · 2017Article
- Neutron Crystallography for the Study of Hydrogen Bonds in Macromolecules.Molecules (Basel, Switzerland) · 2017Review
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3 authors.
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Abstract
The exact knowledge of hydrogen atomic positions of O-H···O hydrogen bonds in solution and in the solid state has been a major challenge in structural and physical organic chemistry. The objective of this review article is to summarize recent developments in the refinement of labile hydrogen positions with the use of: (i) density functional theory (DFT) calculations after a structure has been determined by X-ray from single crystals or from powders; (ii) ¹H-NMR chemical shifts as constraints in DFT calculations, and (iii) use of root-mean-square deviation between experimentally determined and DFT calculated ¹H-NMR chemical shifts considering the great sensitivity of ¹H-NMR shielding to hydrogen bonding properties.
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