Hirshfeld surfaces analysis
Webb24 dec. 2024 · Hirshfeld surface analysis The Hirshfeld surface and subsequent fingerprint plots were calculated to quantify the intermolecular contacts present within … Webb18 mars 2024 · Hirshfeld surface (HS) analysis was initiated with the serendipitous discovery of the HS (Spackman & Byrom, 1997; McKinnon et al., 1998) as a novel …
Hirshfeld surfaces analysis
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WebbThe title compound, C17H14N2O, is built up from the planar benzodiazole unit linked to the benzyl and propynyl substituents. The substituents are rotated significantly out of the benzodiazole plane, where the benzyl group is inclined by 68.91 (7)° to the benzodiazole unit. In the crystal, the molecules are linked via intermolecular C—HBnzdzl⋯O and … Webb8 jan. 2016 · The Hirshfeld surface analysis, theoretical calculation, and IR and Raman spectra of p-acetotoluidide and p-thioacetotoluidide were reported. Hirshfeld surfaces …
WebbThrough a Hirshfeld surface analysis of the structures, interactions within the crystal packing could be elucidated: compound 1 features a polymeric chain in the (101) plane … WebbHirshfeld Surface Analysis和Fingerprint Plots是进行 晶体内相互作用分析 的重要手段和方法。 其实这些分析很容易去做，直接用CrystalExplorer软件点点鼠标就够了，并不像 …
Webb24 juli 2024 · Hirshfeld surfaces analysis and Theoretical calculations of β-Octamolybdate compound July 2024 Molecular Crystals and Liquid Crystals DOI: …
WebbHirshfeld surface analysis (Spackman & Jayatilaka, 2009) mapped over d norm, with a fixed colour scale of 0.1779 to 1.3612 a.u (see Fig. S1a in the supporting information) … mcintyre bluff oliverWebb21 nov. 2008 · In the last few years the analysis of molecular crystal structures using tools based on Hirshfeld surfaces has rapidly gained in popularity. This approach … library great bend ksWebb2 juli 2024 · Hirshfeld Surface Analysis. The Hirshfeld surfaces of the synthesized compound were plotted over a d norm. The shape index and curvedness are shown in … library grand forks afbWebbmolecular structure. The 3-D Hirshfeld surface analysis and 2-D fingerprint analysis are performed to study the nature of interactions and their quantitative contributions … mcintyre bbcWebbFör 1 dag sedan · Hirshfeld surface analysis Researchers used hirshfeld surface (HS) analysis and 2D fingerprint plots to better understand the molecular H-bond interactions in crystal structure. HS surface color-coded maps by d norm highlights the pinpoint intermolecular natural shorter and longer intermolecular contacts in the crystal structure … mcintyre building productsWebb29 okt. 2024 · Hirshfeld surface analysis Figure 8 shows surfaces that have been mapped over d norm , d i , d e , shape index, and curvedness. The surfaces are shown … library green screen backgroundWebb14 apr. 2024 · To quantify the intermolecular interactions, a Hirshfeld surface analysis was performed and CrystalExplorer17 (Turner et al., 2024) was used to obtain the … library greenacres