ArticleJournal of applied crystallography2021
The advanced treatment of hydrogen bonding in quantum crystallography.
Article in Journal of applied crystallography, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Periodic Hirshfeld Atom Refinement.The journal of physical chemistry letters · 2026Article
- Role of restraints on hydrogen atoms in Hirshfeld atom refinement: the case of tri-aspartic acid trihydrate.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2025Article
- Weak yet directional: supramolecular interactions of thiols unravelled by quantum crystallography.Chemical science · 2025Article
- Benchmarking crystal structure refinement: A systematic study on Hirshfeld atom refinement.Structural dynamics (Melville, N.Y.) · 2025Article
- Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis.Journal of the American Chemical Society · 2025Article
- Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II).Acta crystallographica Section B, Structural science, crystal engineering and materials · 2025Article
- Code dependence of calculated crystalline electron densities. Possible lessons for quantum crystallography.IUCrJ · 2025Article
- Structural Snapshots on Stepwise Anionic Oxoborane Formation: Access to an Acyclic BO Ketone Analogue and Its Metathesis Chemistry with COInorganic chemistry · 2025Article
- Optimization of Quantum Nuclei Positions with the Adaptive Nuclear-Electronic Orbital Approach.The journal of physical chemistry. A · 2024Article
- Comparative Conformational Analysis of Acyclic Sugar Alcohols Ribitol, Xylitol and d-Arabitol by Solution NMR and Molecular Dynamics Simulations.Molecules (Basel, Switzerland) · 2024Article
- Influence of N-protonation on electronic properties of acridine derivatives by quantum crystallography.RSC advances · 2024Article
- Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions.IUCrJ · 2022Article
- Modeling of the Response of Hydrogen Bond Properties on an External Electric Field: Geometry, NMR Chemical Shift, Spin-Spin Scalar Coupling.Molecules (Basel, Switzerland) · 2021Article
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7 authors.
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Abstract
Although hydrogen bonding is one of the most important motifs in chemistry and biology, H-atom parameters are especially problematic to refine against X-ray diffraction data. New developments in quantum crystallography offer a remedy. This article reports how hydrogen bonds are treated in three different quantum-crystallographic methods: Hirshfeld atom refinement (HAR), HAR coupled to extremely localized molecular orbitals and X-ray wavefunction refinement. Three different compound classes that form strong intra- or intermolecular hydrogen bonds are used as test cases: hydrogen maleates, the tripeptide l-alanyl-glycyl-l-alanine co-crystallized with water, and xylitol. The differences in the quantum-mechanical electron densities underlying all the used methods are analysed, as well as how these differences impact on the refinement results.
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