Mustafa Macit

An experimental and theoretical study on the novel (Z)-1-((naphthalen-2-ylamino)methylene)naphthalen-2(1H)-one crystal

A novel compound has been synthesized, and its structure has been characterized by IR, UV-vis, NMR and X-ray single-crystal determination techniques. The title compound crystallizes in the orthorhombic space group P212121 with a=6.2120(4)Å, b=10.8242(7)Å, c=22.3857(15)Å and Z=4. The crystal structure has intramolecular N-H···O hydrogen bond and C-H···Cg interaction. These hydrogen bonds and interactions are effective in crystal packing. The optimum molecular geometry, conformational analysis, normal mode wavenumbers, infrared and Raman intensities, corresponding vibrational assignments, chemical shift assignments, and thermo-dynamical parameters have been investigated with the help of Density Functional Theory (DFT). Detailed vibrational assignments have been made on the basis of potential energy distribution (PED). In order to understand the electronic transitions of the compound, time dependent DFT (TD-DFT) calculations were performed in gas phase. Also, the dipole moment, linear polarizabilities, anisotropy and first hyperpolarizabilities values have been computed.

Determination of copper, nickel and cadmium by faas after preconcentration with zinc-piperazinedithiocarbamate loaded on activated carbon by solid-phase extraction

ABSTRACT A method was developed for the preconcentration of copper, nickel and cadmium in water samples, prior to their determination by FAAS, using the Zn-piperazinedithiocarbamate complex (ZnPDC) loaded on activated carbon. In this method, Cu, Ni and Cd in liquid phase quantitatively replaced zinc on a ZnPDC-activated carbon solid phase. Afterwards, the metals on the solid phase were easily eluted by Hg (II) solution into aqueous phase, and were measured by FAAS. The optimum experimental parameters such as pH, sample volume, and effect of matrix ions for the preconcentration of the metals were investigated. The range of linearity 0-6, 0-5, 0-3 μgml−1, correlation coefficient 0.998, 0.996, 0.999, detection limits 15.7, 23.5, 11.8 ngml−1 and determination limits 136, 179, 98 ngml−1 in final Hg(II) solution were obtained for Cu, Ni and Cd, respectively. The proposed method has been employed for the determination of Cu, Ni and Cd in various standard metal alloys and natural water samples.

Crystal and molecular structure of (Z)-4-(((Z)-(2-oxonaphthalen-1(2H)-ylidene)methyl)amino)-N-(thiazol-2(3H)-ylidene)benzenesulfonamide

The experimental geometry of the title compound, (Z)-4-(((Z)-(2-oxonaphthalen-1(2H)-ylidene)methyl)amino)-N-(thiazol-2(3H)-ylidene)benzene, C20H15N3O3S2, was characterized by X-ray diffraction analysis (XRD). And also SEM analysis has been done for morphological investigation of the crystal structure. Molecular structure crystallizes in triclinic form, space group P

2-Hydr-oxy-5-nitro-benzaldehyde.

\overline 1

(E)-N-[(2-Eth-oxy-naphthalen-1-yl)methyl-idene]-2-ethyl-aniline.

with a = 9.1398(7), b = 10.1524(7), c = 11.3767(8) Å, α = 114.488°, β = 91.380(6)°, γ = 102.006(6)° and V = 932.44(12) Å3. In the solid state of the molecular structure C–H···O and N–H···O type interactions provide for stabilization.

(E)-3-Chloro-N-[(2-eth-oxy-naphthalen-1-yl)methyl-idene]aniline.

The Schiff base compound (E)-1-((3-methoxyphenylimino)methyl)naphthalen-2-ol was synthesized from the reaction of 2-hydroxy-1-naphthaldehyde with 3-methoxyaniline. The structural properties of the compound has been characterized by using FT-IR, UV-vis and X-ray single-crystal methods. According to X-ray diffraction result, the title compound exists in the phenol-imine tautomeric form. The molecular geometry, vibrational frequencies of the compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the 6-311++G(d,p) basis set, and compared with the experimental data. The obtained results show that the optimized molecular geometry is well reproduce the crystal structure. The theoretical vibrational frequencies are in good agreement with the experimental values. The calculations of electronic absorption spectra of tautomeric forms of the compound were performed by using TD-DFT calculations both in the gas phase and ethanol solvent. To investigate the tautomeric stability, optimization calculations at the B3LYP/6-311++G(d,p) level were performed for the phenol-imine and keto-amine forms of the compound. According to calculated results, the OH form is more stable than NH form. In addition, molecular electrostatic potential (MEP), frontier molecular orbital analysis (HOMO-LUMO), thermodynamic and, non-linear optical (NLO) properties of the compound were investigated using same theoretical calculations.

(E)-2-[(4-Iodo-phen-yl)imino-meth-yl]-6-methyl-phenol.

The title compound, C7H5NO4, is essentially planar, with a maximum deviation from the mean plane of 0.0116 (11) Å for the hydroxy O atom. The molecular and crystal structure are stabilized by intra- and intermolecular interactions. An intramolecular O—H⋯O hydrogen bond generates a six-membered ring, producing an S(6) ring motif. The C—H⋯O interactions result in the formation of C(5) chains and R 2 2(8) rings forming an approximately planar network parallel to (10). These planes are interconnected through π–π interactions [centroid–centroid distance 3.582 (2) Å].

(E)-2-[(4-Chloro-phen-yl)imino-meth-yl]-4-(trifluoro-meth-oxy)phenol.

Abstract Four new substituted piperazineglyoximes. 4-methyl-1-piperazineglyoxime (MPGH2) 4-benzyl-1-piperazineglyoxime (BPGH2), 1.2-bis(4-methylpiperazine)glyoxime (BMPGH2) and 1,2-bis(4-benzylpiperazine)glyoxime (BBPGH2) have been synthesized by the reactions of anti-chloroglyoxime or dichloroglyoxime with substituted piperazines in ethanol. All these glyoximes are in the anti-form according to 1H NMR. 13C NMR and IR spectral data. The complexes of Cu(II). Co(II) and Ni(II) with these four glyoxime ligands have been prepared and characterized by using IR and UV-VIS spectral data and elemental analyses