Results 81 to 90 of about 19,829 (269)
Acta Crystallographica Section E: Crystallographic Communications, 2020 The stabilized conformation of the title compound, C13H9Cl2N3O2, is similar to that of the isomeric compound (E)-1-(2,6-dichlorophenyl)-2-(2-nitrobenzylidene)hydrazine.
Zeliha Atioğlu +7 more
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Substantia, 2023 Synthesis and structural elucidation of a new type of hydrazone Schiff base (E)-N’-(4-Bromobenzylidene)-3-Methoxybenzohydrazide Monohydrate, and its structure were characterized by FT-IR, 1H, 13C NMR and mass spectroscopic analysis.
Kumar Ananthi +3 more
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Can Europium Atoms form Luminescent Centres in Diamond: A combined Theoretical-Experimental Study
, 2019 The incorporation of Eu into the diamond lattice is investigated in a combined theoretical-experimental study. The large size of the Eu ion induces a strain on the host lattice, which is minimal for the Eu-vacancy complex.
Haenen, Ken +4 more
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Assessment of atomic charge models for gas-phase computations on polypeptides [PDF]
, 2012 The concept of the atomic charge is extensively used to model the electrostatic properties of proteins. Atomic charges are not only the basis for the electrostatic energy term in biomolecular force fields but are also derived from quantum mechanical ...
De Proft, Frank +5 more
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Crystal Growth & Design, 2015 Six compounds based on dipicolinic acid esters have been synthesized and Hirshfeld surfaces used to investigate the structure-directing effects of functional groups in controlling their solid-state behavior. Compounds 1-4 are 4-bromo dipicolinic acid esters substituted with methyl, ethyl, propyl, and benzyl groups, respectively.
Martin, AD +5 more
openaire +4 more sources
Acta Crystallographica Section E: Crystallographic Communications, 2018 A new mononuclear tetrahedral CoII complex, dichloridobis(imidazo[1,2-a]pyridine-κN1)cobalt(II), [CoCl2(C7H6N2)2], has been synthesized using a bioactive imidazopyridine ligand.
Saikat Kumar Seth
doaj +1 more source
Electronic properties of silica nanowires
, 2006 Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated.
Chelikowsky J R +8 more
core +2 more sources
Theoretical studies on Copper(II) complexes based on different carboxylate ligands: Hirshfeld surface analysis and molecular docking studies [PDF]
, 2023 Muhammad Nadeem Akhtar +8 more
openalex +1 more source
Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-methoxyphenyl)picolinamide
Acta Crystallographica Section E: Crystallographic CommunicationsThe synthesis, crystal structure, and Hirshfeld surface analysis of N-(4-methoxyphenyl)picolinamide (MPPA), C13H12N2O2, are presented. MPPA crystallizes in the monoclinic space group P21/n, with a single molecule in the asymmetric unit.
Dilnoza Burieva +7 more
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Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methyl-sulfate monohydrate. [PDF]
Acta Crystallogr E Crystallogr CommunThe molecular salt sulfamethoxazolium {or 4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilinium methyl sulfate monohydrate}, C10H12N3O3S+·CH3O4S−·H2O, was prepared by the reaction of sulfamethoxazole and H2SO4 in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitrogen atom of the primary amino group. In the crystal, N—H..
Moroni AB +5 more
europepmc +5 more sources