Results 61 to 70 of about 1,209,817 (305)
Acta Crystallographica Section E: Crystallographic Communications, 2017 The title compound, C23H21N3O2, is constructed about an almost planar disubstituted aminourea residue (r.m.s. deviation = 0.0201 Å), which features an intramolecular amine-N—H...N(imine) hydrogen bond.
Ming Yueh Tan +4 more
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ACS Omega, 2023 Eight Schiff bases, synthesized by the reaction of 4-aminoantipyrine with different cinnamaldehydes, were studied in the solid state by using vibrational spectroscopy (IR) and X-ray diffraction techniques.
Esteban Aguilar-Llanos +13 more
semanticscholar +1 more source
Electronic Properties of Molecules and Surfaces with a Self\uad-Consistent Interatomic van der Waals Density Functional. [PDF]
, 2015 How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of
Ambrosetti, Alberto +4 more
core +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2016 The YbIII atom in the title complex, [Yb(C27H24Cl3N4O3)] [systematic name: (2,2′,2′′-{(nitrilo)tris[ethane-2,1-diyl(nitrilo)methylylidene]}tris(4-chlorophenolato)ytterbium(III)], is coordinated by a trinegative, heptadentate ligand and exists within an ...
See Mun Lee +3 more
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Crystal structure and Hirshfeld surface analysis of 8-azaniumylquinolinium tetrachloridozincate(II)
Acta Crystallographica Section E Crystallographic Communications, 2023 The reaction of 8-aminoquinoline, zinc chloride and hydrochloric acid in ethanol yielded the title salt, (C9H10N2)[ZnCl4], which consists of a planar 8-azaniumylquinolinium dication and a tetrahedral tetrachlorozincate dianion. The 8-aminoquinoline moiety is protonated at both the amino and the ring N atoms.
Gulnora A. Umirova +6 more
openaire +3 more sources
Paramagnetic adsorbates on graphene: a charge transfer analysis
, 2008 We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene.
Leenaerts, O. +2 more
core +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2016 The title dithiocarbazate ester, C16H16N2O2S2, comprises two almost planar residues, i.e. the phenyl ring and the remaining 14 non-H atoms (r.m.s. deviation = 0.0410 Å). These are orientated perpendicularly, forming a dihedral angle of 82.72 (5)°.
Enis Nadia Md Yusof +3 more
doaj +1 more source
Electrostatic Molecular Interaction from X-ray Diffraction Data. II. Test on Theoretical Pyrazine Data [PDF]
, 1983 In a previous paper [Moss & Feil (1981). Acta Cryst. A37, 414-421] a method was reported to calculate the electrostatic potential and the electrostatic interaction energy from single-crystal X-ray diffraction data.
Feil, Dirk, Moss, Grant
core +3 more sources
Acta Crystallographica Section E: Crystallographic Communications, 2018 The title compound, C15H13ClO2S, comprises (4-chlorophenyl)sulfanyl, benzaldehyde and methoxy residues linked at a chiral methine-C atom (the crystal is racemic).
Ignez Caracelli +5 more
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Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl N-acetylcarbamate
Acta Crystallographica Section E Crystallographic Communications, 2022 This article reports a practical synthesis of tert-butyl acetylcarbamate, C7H13NO3, from N-Boc-thioacetamide and the study of its crystal structure. The reaction proceeds in the presence of natural phosphate as a catalyst, with excellent yield, simple workup and benign environment.
El Mestehdi, Aly Dawa +7 more
openaire +3 more sources