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Приказ резултата 11-20 од 28
Supporting Material for: "NMR-based metabolomics for frauds detection and quality control of oregano samples"
(Elsevier, 2021)
Table S1. Summary of NMR experiments performed in order to elucidate the structure of salvianolic acid B. Sample was solubilized in CD3OD. Fig. S1 1H NMR spectrum obtained for apigenin (in fraction 114) solubilized in ...
Supplementary data for: "Improving ethylene glycol transport properties by caffeine – Thermodynamic and computational evidence"
(Elsevier, 2021)
The tabular values and graphical representations of measured densities of caffeine+ethylene glycol solutions along with derived properties (thermal expansion coefficients, apparent and partial molar volumes and limiting ...
Supplementary material for: "Visible light promoted photoredox C(sp3)-H bond functionalization of tetrahydroisoquinolines in flow"
(Royal Society of Chemistry, 2021)
Full characterization data for all compounds.
Supporting information for: "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone"
(Elsevier, 2020)
Table S1. Structural and magnetic parameters of related bis(μ-1,1-azido) bridged Ni(II) complexes. Table S2. Hydrogen-bond parameters for complex 1a. Table S3. Hydrogen-bond parameters for complex 1b. Figure S1. Crystal ...
Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"
(Springer Nature, 2020)
Additional computational results: Energy decomposition analysis of [Fe(CO)3]2−– CO at SR-ZORA-BP86-D4/TZP and SR-ZORA-BHandHLYP/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation ...
CCDC 2057269: Experimental Crystal Structure Determination. Crystallographic data for "Charge assisted assembly of zwitterionic pyridone hydrates"
(The Cambridge Crystallographic Data Centre (CCDC), 2021)
UREZEZ : 4-methyl-6-oxo-5-(pyridin-1-ium-1-yl)-1,6-dihydropyridin-2-olate dihydrate Space Group: P 1 (2), Cell: a 7.2258(14)Å b 8.0470(16)Å c 11.287(2)Å, α 70.71(3)° β 74.88(3)° γ 79.85(3)°
Supporting information for: "Controlling Pd-Catalyzed N-Arylation and Dimroth Rearrangement in the Synthesis of N,1-Diaryl-1H-tetrazol-5-amines"
(American Chemical Society (ACS), 2021)
Copies of 1H and 13C NMR spectra for the synthesized compounds; Extended computational results, and total electronic energies, number of imaginary frequencies; Cartesian coordinates of all structures.
Supplementary information for: "Triplet state (anti)aromaticity of some monoheterocyclic analogues of benzene, naphthalene and anthracene"
(Royal Society of Chemistry, 2021)
Figure S1. Correlation of B3LYP and PBE0, CAM-B3LYP, M062X and MP2 bond lengths for all monocycles studied. Figure S2. Correlations between aromaticity indices calculated for monocycles. Tables S1-S4. Comparison of aromaticity ...
CCDC 2009327: Experimental Crystal Structure Determination. Crystallographic data for "Synthesis, X-Ray Structures and Magnetic Properties of Ni(II) Complexes of Heteroaromatic Hydrazone"
(The Cambridge Crystallographic Data Centre (CCDC), 2020)
CUTCEC : bis(μ-azido-N1,N1)-diazido-bis(2-oxido-N,N,N-trimethyl-2-((1-(1,3-thiazol-2-yl)ethylidene)hydrazinylidene)ethan-1-aminium)-di-nickel dihydrate Space Group: P 1 (2), Cell: a 8.7014(8)Å b 9.9706(9)Å c 11.1502(10)Å, ...
Supplementary information for: "Decisive Influence of Environment on Aromatic/Aromatic Interaction Geometries. Comparison of Aromatic/Aromatic Interactions in Crystal Structures of Small Molecules and in Protein Structures"
(USA : American Chemical Society, 2021)
Additional graphics and tables; methodology, CSD and PDB searches; results from CSD search; calculations; results from PDB search.