(Butan-2-ol-κO)[2-({(ethyl­sulfan­yl)[2-(2-oxidobenzyl­idene-κO)hydrazinyl­idene-κN 2]meth­yl}imino­meth­yl)phenolato-κO]dioxidouranium(VI)

The U atom in the title complex, [U(C17H15N3O2S)O2(C4H10O)], exists within a distorted penta­gonal–bipyramidal geometry where the oxide O atoms occupy axial positions [O—U—O = 179.61 (18)°] and the penta­gonal plane is defined by the N2O2 atoms of the tetra­dentate Schiff base ligand and the O atom of the butan-2-ol mol­ecule. In the crystal, centrosymmetric aggregates are formed via pairs of hy­droxy–phenoxide O—H⋯O hydrogen bonds. The azomethine C=N atoms, the ethyl­thiolyl group and the butyl group of the butan-2-ol mol­ecule are disordered over two positions in a 0.668 (3):0.332 (3) ratio

(Dimethyl sulfoxide-κO)[2-({(ethyl­sulfan­yl)[2-(2-oxidobenzyl­idene-κO)hydrazin­yl­idene-κN 2]meth­yl}­imino­meth­yl)­phenol­ato-κO]dioxidouranium(VI)

The UVI atom in the title complex, [U(C17H15N3O2S)O2(C2H6OS)], exists within a distorted penta­gonal–pyramidal geometry where the oxide atoms occupy axial positions [O—U—O = 177.84 (14)°] and the penta­gonal plane is defined by the N2O2 atoms of the tetra­dentate Schiff base ligand and the O atom of the dimethyl sulfoxide mol­ecule. In the crystal, centrosymmetric aggregates are formed via pairs of C—H⋯O inter­actions. The azomethine C=N atoms and ethyl­thiolyl group are disordered over two orientations in a 0.828 (3):0.172 (3) ratio

{4-Bromo-2-[(2-{(ethyl­sulfan­yl)[(2-oxidobenzyl­idene-κO)amino-κN]methylidene}hydrazinyl­idene-κN 1)meth­yl]phenolato-κO}(butan-2-ol-κO)dioxidouranium(VI)

The UVI cation in the title complex, [U(C17H14BrN3O2S)O2(C4H10O)], exists within a distorted penta­gonal–bipyramidal geometry, where the oxide atoms occupy the axial positions [O—U—O = 179.8 (3)°] and the penta­gonal plane is defined by the N2O2 atoms of the tetra­dentate Schiff base ligand and the O atom of the 2-butanol mol­ecule. In the crystal, centrosymmetric aggregates are formed via pairs of hy­droxy–phenolate O—H⋯O hydrogen bonds. The azomethine C=N atoms, the ethyl­thiolyl group, the 2-butanol mol­ecule and Br atom are disordered over two positions in a 0.627 (3):0.373 (3) ratio

Synthesis, X-ray structure, spectroscopic properties and DFT studies of some dithiocarbazate complexes of nickel(II)

Two nickel(II) complexes with formulae NiL2 (1) and NiL’Im (2) (HL = allyl 2-benzylidene-hydrazinecarbodithioate, H2L' = allyl 2-(2-hydroxybenzylidene)hydrazinecarbodithioate, Im = Imidazole) have been synthesized and characterized by elemental analysis, molar conductivities, FT-IR, 1H NMR and UV/Vis spectroscopy. The crystal structure of the complexes has been determined by single crystal X-ray diffractometry. Both L and L' ligands are coordinated to the metal in the thiolate form. In 1, the square planar coordination of the metal is achieved by coordination of two bidentate ligand units acting through azomethine nitrogen and the thiolato sulfur donor atoms. The complex 2 has a square-planar geometry with the tridentate ligand coordinated to the metal through salicylate oxygen, azomethine nitrogen and the thiolato sulfur atoms, while the fourth coordination position is occupied by one N atom of imidazole. Also natural bond orbitals (NBOs), frontier molecular orbitals (FMOs) and Mulliken charge computational studies on complexes carried out in the ground state with the DFT and theory at B3LYP/6-31G(d,p) level of theory

Nickel(II) and copper(II) complexes of allyl 2-(thiophen-2-ylmethylene) hydrazinecarbodithioate: synthesis, X-ray crystal structures, and theoretical study

We report allyl 2-(thiophen-2-ylmethylene)hydrazine-carbodithioate (HL) and its Ni(II) and Cu(II) complexes, [ML2]. The compounds were fully characterized by elemental analysis, IR, 1H-NMR, UV-Vis, and molar conductivity. The crystal structure analysis indicates that the metal is four-coordinate square planar and that a parallel stacking of the molecular planes is present in the crystals, with stacking distances of 3.642 and 3.676 A for the Ni(II) and Cu(II) complexes, respectively. Gas phase DFT computations indicate that the thione tautomeric form of the free ligand is more stable than the thiol form by 14.52 kJ mol–1. For HL and ML2, comparison between the computed and experimental data shows good agreement

[2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-κN]hydrazin-1-ylidene-κN1}ethyl)phenolato-κO](pyridine-κN)nickel(II)

The NiII atom in the title complex, [Ni(C11H13N3OS)(C5H5N)], exists within a square-planar N3O donor set provided by N,N′,O atoms of the dianionic tridentate ligand and a pyridine N atom. The maximum deviation from the ideal geometry is seen in the N—Ni—N five-membered chelate bite angle of 83.28 (12)°. The pyridine molecule forms a dihedral angle of 44.43 (6)° with the N3O donor set. Supramolecular stacks along the a axis mediated by alternating π–π interactions between the pyridine and five- [centroid–centroid distance = 3.4784 (16) Å] and six-membered [3.4633 (17) Å] chelate rings, feature in the crystal packing