Acta Crystallographica Section E Crystallographic Communications · 2020 · 28 citations · 18 references
Natural SciencesChemistryComputational ChemistryCrystal StructureOrganic ChemistryAb Initio MethodsCrystal ChemistryCrystallographyMolecular Orbital TheoryMolecular StructureMolecular SymmetryComputational Geometry Of MoleculesCrystal Structure RefinementDihedral AngleHydrogen Bond GeometryHydrogen Bond OrientationHydrogen-bonded MaterialsMolecular CrystallographyWater-mediated Hydrogen Bonds
In the title compound, C 18 H 15 ClN 2 O·H 2 O, a benzohydrazide derivative, the dihedral angle between the mean plane of the dihydronaphthalene ring system and the phenyl ring is 17.1 (2)°. In the crystal, O—H...O, N—H...O and C—H...O hydrogen bonds link the benzohydrazide and water molecules, forming a layer parallel to the bc plane. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (45.7%) and H...C/C...H (20.2%) contacts.
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Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13
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