Murat Taş

Structural, antimicrobial and computational characterization of 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea.

A new thiourea derivative, 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea (bcht) has been synthesized from the reaction of 2-amino-4-chlorophenol with benzoyl isothiocyanate. The title compound has been characterized by elemental analyses, FT-IR, (13)C, (1)H NMR spectroscopy and the single crystal X-ray diffraction analysis. The structure of bcht derived from X-ray diffraction of a single crystal has been presented. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method using 6-311++G(d,p) basis set. The complete assignments of all vibrational modes were performed on the basis of the total energy distributions (TED). Isotropic chemical shifts ((13)C NMR and (1)H NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. Theoretical calculations of bond parameters, harmonic vibration frequencies and nuclear magnetic resonance are in good agreement with experimental results. The UV absorption spectra of the compound that dissolved in ACN and MeOH were recorded. Bcht was also screened for antimicrobial activity against pathogenic bacteria and fungi.

Screening and evaluation of antioxidant activity of some amido-carbonyl oxime derivatives and their radical scavenging activities

The antioxidant activity of some amido-carbonyl oximes containing a C=O and –NH–R adjacent to the oxime group, [Phenyl-C(=O)-C(=N-OH)-N(-H)-Phenyl(-R)] where R= H, 4-chloro, 4-methyl, 4-methoxy, 3,4-dichloro, 3,4-dimethyl, 3-chloro-4-dimethyl, 3-chloro-4-methoxy, naphthyl and an amido-carbonyl dioxime were investigated in vitro by ferric thiocyanate, total reducing power by potassium ferricyanide reduction, 1,1-diphenyl-2- picryl-hydrazyl (DPPH·) free radical scavenging, ferrous ions chelating, superoxide anion radical scavenging and hydrogen peroxide scavenging activity assays. The results indicated that the amido-carbonyl oximes have powerful antioxidant capacity.

Construction of homo- and heterometallic-pyridine-2,3-dicarboxylate metallosupramolecular networks with structural diversity: 1D T5(2) water tape and unexpected coordination mode of pyridine-2,3-dicarboxylate

Five new homo and heterometallic Cu(II), Cd(II), Cu(II)–Ag(I), Cu(II)–Cd(II) supramolecular networks with pyridine-2,3-dicarboxylate (pydc), {[Cu(μ-pydc)(dmpen)2]}n (1), [Cu2(μ-pydc)2(emim)4]·2H2O (2), [Cd(μ-pydc)(emim)2]n (3), [Cu(en)2(H2O)2][Ag2(pydc)2(μ-en)]·6H2O (4) and {[Cd(H2O)4Cu(μ-pydc)2]·2H2O}n (5) have been synthesized and structurally characterized (en = ethylenediamine, dmpen = 1,3-diamino-2,2-dimethylpropane and emim = 2-ethyl-4-methyl-imidazole). Owing to diverse binding modes and conformations of the pydc ligand and the different diamine or imidazole-containing coligands, these complexes exhibit structural and dimensional diversity. Complex 1 exhibits a new unexpected coordination mode of pydc, which is known as a chelating ligand, leading to the formation of a 1D coordination polymer. Complex 2 is the first dinuclear copper(II)–pydc complex containing a dinuclear metalloligand. Complex 3 is a one dimensional coordination polymer and the Cd(II) ion is six-coordinated in a distorted octahedral geometry. Complex 4 is the first 3d–4d heterometallic complex and shows two different coordination behaviors of the ethylenediamine ligand: common chelate mode and rare bridging mode. The most striking feature of 4 is the existence of a infinite T5(2) water tape. Complex 5 is the first 3d–4d heteropolynuclear complex obtained from a polynuclear metalloligand. Neighboring metalloligand double-chains bind to Cd(II) ions to form a two dimensional (2D) layered structure. Complex 4 exhibits weak emission due to the quenching effect of Cu(II) ions. Complexes 3 and 5 exhibit rare green emission and blue photoluminesence, respectively. Atomically detailed simulations were used to assess the potential of complexes in gas storage and gas separation applications. The antimicrobial properties of the complexes were also investigated by the broth dilution method (MIC). Complexes 4 and 5 are determined to be highly effective for antimicrobial activity.

Synthesis, Spectroscopic and Structural Properties of Heteropolynuclear Cyano-Bridged Complexes

Two novel cyano-bridged heteropolynuclear complexes, [Zn(mprd)2Ni(μ-CN)4]n (1) and {[Cd(mprd)2Ni(μ-CN)4]·2H2O}n (2), (mprdxa0=xa04-methylpyrimidine), have been synthesized and characterized by FT-IR spectroscopy, Raman spectroscopy, thermal analyses (TG, DTG and DTA) and elemental analyses. The crystal structure of the 1 was determined by X-ray single crystal diffraction. The complex crystallizes in the monoclinic, space group C2/c. The crystal structure of 1 consists of a corrugated 2D network in which the Zn(II) and Ni(II) atoms are linked by cyanide groups. The Ni(II) atom is four coordinate with four carbon atoms in a square-planar geometry; and, the Zn(II) atom is six coordinate with four cyanide-nitrogen and two mprd-nitrogen atoms with a distorted octahedral geometry. The shifts of the cyano stretching vibration are evidence for the formation of cyano bridges. Vibration assignments are given for all the observed bands and the spectral features support the structure of the polymeric complexes.

Supramolecular Self-Organization in Mercury(II) Dicyclopentyldithiophosphate Polynuclear Complex

In the monomeric unit [Hg(μ-S2P(OCp)2) (S2P(OCp)2)] (Cp = cyclopentyl) moiety, the one dithiophosphate ligand acts as a chelating ligand and the other one acts as a bridging ligand by their sulfur atoms. The monomeric units arrange in order to give rise to an infinite polymeric structure along the direction of the b axis by the two-fold screw axis. The compound displays a supramolecular self-organization in the solid state through the additional Hg····S (3.516 Å) secondary interactions with formation of chain-like polymeric arrays. Also, there are some weak intra- and intermolecular hydrogen bonds between some of the hydrogen atoms of Cp and S atoms. The intermolecular hydrogen bonds form infinite polymeric chains that lie along the b axis, to each other, and along the c axis to contribute to the supramolecular association. Supplemental materials are available for this article. Go to the publishers online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.

Syntheses of crystal structures and in vitro cytotoxic activities of new copper(II) complexes of pyridine-2,6-dicarboxylate

[Cu(pydc)(im)]n (1), [Cu(pydc)(mim)3]∙2H2O (2), [Cu(pydc)(ampy)(H2O)]∙H2O (3), and [Cu(pydc)(phen)][Cu(Hpydc)2] (4) (H2pydc = 2,6-pyridinedicarboxylic acid or dipicolinic acid, im = imidazole, mim = 2-methylimidazole, ampy = 2-amino-4-methylpyridine, and phen = 1,10-phenanthroline) were synthesized and characterized by elemental analysis, spectroscopic measurements (UV–vis and IR spectra) and single crystal X-ray diffraction. Complexes 1, 2 and 3 were studied by thermogravimetric analysis from ambient temperature to 1100 K under nitrogen and thermal stabilities were investigated. The effects of complexes on proliferation of fibrosarcoma cells were investigated using the Quick Cell Proliferation Assay. The cell viability changes depend on the concentrations and type of complexes. According to cell proliferation/viability data, 4 was determined to be the most cytotoxic.

Structural elucidation of novel mixed ligand complexes of 2-thiophene carboxylic acid [M(TCA)2(H2O)x(im)2] [x=2 M: Mn(II), Co(II) or Cd(II), x=0 Cu(II)]

Abstract Novel mixed ligand complexes containing thiophene-2-carboxylic acid (HTCA) and imidazole (im) ligands, [M(TCA)2(H2O)2(im)2] (M: Mn, Co, Cd) and [Cu(TCA)2(im)2] were obtained. The complexes were characterized by X-ray single crystal diffraction. Also, spectroscopic (IR and UV-Vis), magnetic and thermal properties were investigated. The thiophene-2-carboxylate acted in a monoanionic monodentate manner and bonded to the metals via its carboxylate oxygen. The im ligands bonded to the metals via hydrogen free nitrogen atoms. The geometry around the metal centers was octahedral [MO4N2] for Mn(II), Co(II) and Cd(II) complexes and square-planar [CuO2N2] for the Cu(II) complex. Due to intermolecular interactions in the solid state, the Co(II), Mn(II) and Cd(II) complexes showed three-dimensional networks, while the copper complex was a one-dimensional network. In consideration of the anhydrous form of the complexes, the thermal stability of the complexes was of the following order: Co (273°C)>Cu (229°C)>Cd (175°C)>Mn (167°C).

The Tetra–μ–[N-phenylanthranilato](O,O’)–bis[(2-amino-4-methyl)pyridine Copper(II)] Complex Crystal

Tetra–μ–[N-phenylanthranilato](O,O′)–bis[2-amino-4-methyl) pyridine copper(II)] (bisdichloromethane solvate and unsolvate) in one crystalline contains two independent binuclears, one of which is unsolvate and the other one is dichloromethane solvate. The phenyl ring planes in the asymmetric units were not parallel to each other [44.47(14)° and 52.50(13)° for unsolvate unit, 53.30(14)° and 49.59(13)° for solvate unit] and the distance between the two centers of phenyl rings was measured as 5.064 Å (for Cg2-Cg3), 5.005 Å (for Cg4-Cg5), 5.048 Å (for Cg7-Cg8), and 5.088 Å (for Cg9-Cg10) for NPA ligands. The complex molecules showed three dimensional supramolecular networks by O–H···O, C–H···O, C–H···π, and π···π interactions.

Synthesis, an experimental and quantum chemical computational study: proton sharing in 4-Morpholinium bis(hydrogen squarate).

The experimental and theoretical investigation results of a novel organic squarate salt of 4-Morpholinium bis(hydrogen squarate) (1), C₆H₁₄ON(+)·C₈H₃O₈(-), were reported in this study. The crystal structure of the title compound was found to crystallize in the triclinic P-1 space group. In the crystals of 1 the morpholine ring adopts the chair conformation with the ethyl group in the equatorial and hydrogen atoms in axial positions. The hydrogen squarate anions are linked into a homoconjugated anion, [(HSQ)₂H], by a short symmetric, nonlinear O₈⋯H₂⋯O₂ hydrogen bond of 2.444 (2)Å. The structural and vibrational properties of the compound were also studied by computational methods of ab-initio performed on the compound at DFT/B3LYP/6-31++G(d,p) (2) and HF/6-31++G(d,p) (3) level of theory. The obtained calculation results on the basis of two models for both the optimized molecular structure and vibrational properties for the 1 obtained are presented and compared with the X-ray analysis result. On the other hand the molecular electrostatic potential (MEP), electronic absorption spectra, frontier molecular orbitals (FMOs), conformational flexibility and non-linear optical properties (NLO) of the title compound were also studied at the 2 level and the results are reported. In order to evaluate the suitability for NLO applications thermal analysis (TG, DTA and DTG) data of 1 were also obtained.

trans-Bis(nitrato-κO)tetra­kis­(1-vinyl-1H-imidazole-κN3)copper(II)

In the title compound, [Cu(NO3)2(C5H6N2)4], the CuII ion is located on an inversion centre. It features a Jahn–Teller-distorted octahedral coordination geometry, defined by four N atoms of four 1-vinylimidazole ligands in the equatorial plane and two nitrate O atoms in the axial positions. The nitrate anion is disordered over two sets of sites in a 0.801u2005(6):0.199u2005(6) ratio. In the crystal, the complex molecules are linked by weak intermolecular C—H⋯O and C—H⋯π interactions.