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CCDC 2110388: Experimental Crystal Structure Determination. Crystallographic data for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity"
(The Cambridge Crystallographic Data Centre (CCDC), 2022)
NAMYUZ : diazido-[2-oxy-N,N,N-trimethyl-2-{[1-(1,3-thiazol-2-yl)ethylidene]hydrazinylidene}ethan-1-aminium]-zinc Space Group: P 21/c (14), Cell: a 13.0826(10)Å b 10.2506(7)Å c 13.1685(13)Å, α 90° β 111.237(10)° γ 90°
CCDC 1886535: Experimental Crystal Structure Determination. Crystallographic data for: "Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone"
(The Cambridge Crystallographic Data Centre (CCDC), 2019)
HIYYEW : bis(μ-azido)-bis[2-(oxy)-N,N,N-trimethyl-2-{[1-(pyridin-2-yl)ethylidene]hydrazinylidene}ethan-1-aminiumato]-di-copper(ii) bis(perchlorate) Space Group: C 2/c (15), Cell: a 16.4095(6)Å b 13.6320(6)Å c 17.1507(8)Å, ...
CCDC 1886534: Experimental Crystal Structure Determination. Crystallographic data for: "Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone"
(The Cambridge Crystallographic Data Centre (CCDC), 2019)
HIYYAS : chloro-[2-(oxy)-N,N,N-trimethyl-2-{[1-(pyridin-2-yl)ethylidene]hydrazinylidene}ethan-1-aminiumato]-perchlorato-copper(ii) Space Group: P 21/c (14), Cell: a 9.9406(2)Å b 9.5650(2)Å c 18.8796(5)Å, α 90° β 94.7120(10)° γ 90°
Supporting Information for: "Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone"
(American Chemical Society (ACS), 2019)
Comparison of the EPR spectra of 1 and 2 (Figure S1); additional Mössbauer spectra (Figures S2–S5); Kohn–Sham molecular orbitals with dominant metal d character (Figures S6–S8); calculated principal components of the ...
CCDC 2110387: Experimental Crystal Structure Determination. Crystallographic data for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity"
(The Cambridge Crystallographic Data Centre (CCDC), 2022)
NAMYOT : bis(μ-azido)-diazido-bis[2-oxy-N,N,N-trimethyl-2-{[1-(1,3-thiazol-2-yl)ethylidene]hydrazinylidene}ethan-1-aminium]-di-manganese methanol solvate Space Group: P 1 (2), Cell: a 9.6427(5)Å b 10.8396(5)Å c 10.8617(8)Å, ...
CCDC 2110386: Experimental Crystal Structure Determination. Crystallographic data for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity"
(The Cambridge Crystallographic Data Centre (CCDC), 2022)
NAMYIN : azido-[2-oxy-N,N,N-trimethyl-2-{[1-(1,3-thiazol-2-yl)ethylidene]hydrazinylidene}ethan-1-aminium]-(methanol)-copper tetrafluoroborate Space Group: P 21/n (14), Cell: a 7.0033(3)Å b 10.8941(3)Å c 25.6059(9)Å, α 90° ...
Supplementary material for: "Highly-efficient N-arylation of imidazole catalyzed by Cu(II) complexes with quaternary ammonium-functionalized 2-acetylpyridine acylhydrazone"
(Elsevier, 2019)
Table S1. Hydrogen-bond parameters for complexes 1 and 2. Fig. S1. Packing diagram of 1. Fig. S2. Crystal packing of 2. Table S2 Influence of the exchange-correlation functional and basis set on the calculated exchange ...
Supporting Information for: "Correlating Structure and KA2 Catalytic Activity of Zn(II) Hydrazone Complexes"
(Wiley, 2023)
Two new Zn(II) complexes bearing tridentate hydrazone-based ligands with NNO or NNS donor atoms were synthesised and characterised by elemental analysis, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopies, ...
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 Material for: "Mono BN-substituted analogues of naphthalene: a theoretical analysis of the effect of BN position on stability, aromaticity and frontier orbital energies"
(Royal Society for Chemistry, 2018)
All isomeric BN isosteres of naphthalene have been studied theoretically, at the B3LYP/6-311+G(d,p) level, in order to investigate the effect of the BN position in a molecule on relative stability, aromaticity and frontier ...