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X–N charge density analysis of the hydrogen bonding motif in 1-(2-hydroxy-5-nitrophenyl)ethanone

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dc.contributor.authorHibbs, DEen_AU
dc.contributor.authorOvergaard, Jen_AU
dc.contributor.authorPiltz, ROen_AU
dc.date.accessioned2026-01-16T00:03:53Zen_AU
dc.date.available2026-01-16T00:03:53Zen_AU
dc.date.issued2003-03-03en_AU
dc.date.statistics2025-12-03en_AU
dc.description.abstractThe total experimental charge density in 1-(2-hydroxy-5-nitrophenyl)ethanone (1) has been determined using high-resolution X-ray diffraction data in combination with neutron diffraction data measured at 100 K. Multipole refinement was carried out in terms of the rigid pseudoatom model. Multipole refinement converged at R = 0.026 for 5415 reflections with I > 2σ(I). Topological analysis of the total experimental charge density p(r) and its Laplacian, -∇2ρ(r) together with a comparison against high level theoretical gas-phase calculations reveals fine details of intra- intermolecular bonding features, in particular the extent of the π-delocalisation throughout the molecule. © Royal Society of Chemistry 2025.en_AU
dc.format.mediumPrinten_AU
dc.identifier.citationHibbs, D. E., Overgaard, J., & Piltz, R. O. (2003). X–N charge density analysis of the hydrogen bonding motif in 1-(2-hydroxy-5-nitrophenyl)ethanone. Organic & Biomolecular Chemistry, 1(7), 1191–1198. doi:10.1039/B211683Aen_AU
dc.identifier.issn1477-0520en_AU
dc.identifier.issn1477-0539en_AU
dc.identifier.issue7en_AU
dc.identifier.journaltitleOrganic & Biomolecular Chemistryen_AU
dc.identifier.pagination1191-1198en_AU
dc.identifier.urihttps://doi.org/10.1039/b211683aen_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/16891en_AU
dc.identifier.volume1en_AU
dc.languageengen_AU
dc.language.isoenen_AU
dc.publisherRoyal Society of Chemistryen_AU
dc.subjectNitrophenolen_AU
dc.subjectHydrogenen_AU
dc.subjectGasesen_AU
dc.subjectDensityen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectBondingen_AU
dc.subjectCharge densityen_AU
dc.subjectCalculation methodsen_AU
dc.subjectMoleculesen_AU
dc.subjectFlavonoidsen_AU
dc.subjectCrystalsen_AU
dc.titleX–N charge density analysis of the hydrogen bonding motif in 1-(2-hydroxy-5-nitrophenyl)ethanoneen_AU
dc.typeJournal Articleen_AU

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