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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 ...
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.
Supporting information for: "Cu(II), Mn(II) and Zn(II) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity"
(Royal Society of Chemistry (RSC), 2022)
In this paper, Cu(II), Mn(II) and Zn(II) complexes with N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium chloride (HL1Cl) were synthesized and characterized by single-crystal X-ray diffraction, ...
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, ...
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 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° ...
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 2168741: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"
(The Cambridge Crystallographic Data Centre (CCDC), 2022)
YEJPEM: Space Group: P b c a (61), Cell: a 17.8984(5)Å b 12.1563(3)Å c 18.9956(5)Å, α 90° β 90° γ 90°
Supplementary material for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"
(Elsevier, 2022)
Selected bond lengths (Å) and angles (°) of complexes 1 and 2. Comparison of Co-Nthiazole, Co-Nimine and Co-Sthiolate bond lengths (Å) in octahedral Co(III)-N4S2 complexes with thiosemicarbazone based ligands. Comparison ...
CCDC 2168742: Experimental Crystal Structure Determination. Crystallographic data for: "Coordination preferences of NNO and NNS Schiff base ligands with Co(III) complexes: Synthesis, characterization and DFT calculation"
(The Cambridge Crystallographic Data Centre (CCDC), 2022)
YEJPIQ: Space Group: P 1 (2), Cell: a 7.7052(3)Å b 8.6197(6)Å c 14.6157(8)Å, α 78.908(5)° β 84.048(4)° γ 69.181(5)°