Hümeyra Batı

The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide.

In this study, we reported a combined experimental and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide (C13H11N3O3) molecule. The title compound was prepared and characterized by 1H and 13C FT-NMR, FT-IR and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2₁/c with a=6.2681(3) Å, b=16.5309(7) Å, c=12.4197(6) Å, α=90°, β=111.603(4)°, γ=90° and Z=4. In addition, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO), continuous set of gauge transformations (CSGT), individual gauges for atoms in molecules (IGAIM) 1H and 13C NMR chemical shift values, natural bond orbital (NBO), nonlinear optical (NLO) and HOMO-LUMO analyses, molecular electrostatic potentials (MEPs) and thermodynamic properties of the title compound in the ground state were investigated by using Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-311++G(d,p). Besides, the hardness and electronegativity parameters were obtained from HOMO and LUMO energies. Obtained results indicate that there is a good agreement between the experimental and theoretical data.

The Synthesis and Characterization of Substituted Aminomethylglyoximes and Aminophenylglyoximes and Their Complexes with Some Transition Metals

In this study, six new unsymmetrical vic‐dioximes, N‐(3,4‐dimethyl‐phenyl)aminomethylglyoxime (L1H2), N‐(3‐chloro‐4‐methylphenyl)aminomethyl‐glyoxime (L2H2), N‐(2,6‐dimethylphenyl)aminomethylglyoxime (L3H2), N‐(3,4‐dimethylphenyl)aminophenylglyoxime (L4H2), N‐(3‐chloro‐4‐methylphenyl)‐aminophenylglyoxime (L5H2) and N‐(2,6‐dimethylphenyl)aminophenylglyoxime (L6H2) have been synthesized from chloromethylglyoxime or chlorophenylglyoxime and the corresponding substituted aromatic amines. The Co(II), Ni(II) and Cu(II) complexes of these ligands were prepared. The structures of these new ligands and their complexes are proposed based upon IR, UV‐Vis, 1H NMR spectral data, magnetic measurements, and elemental analyses.

Experimental and computational studies of bis[bis(2-furyl)glyoximato]nickel(II)

Bis[bis(2-furyl)glyoximato]nickel(II) has been synthesized and characterized by infrared (IR), 1H-NMR, 13C-NMR, and UV-Vis spectroscopy, elemental analysis, and single-crystal X-ray diffraction. The new complex crystallizes in orthorhombic space group P bcn. Mononuclear NiII complex has been obtained with 1 : 2 metal/ligand ratio. In addition to the crystal structure, the molecular geometry, vibrational frequencies, chemical shifts, molecular electrostatic potential, and frontier molecular orbital analysis of the title compound in the ground state have been calculated using the B3LYP/LANL2DZ and B3LYP/3-21 G methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. IR analyses show that calculated O–H stretching vibrations have lower value than experimental due to interligand O ··· H ··· O hydrogen bonds.

XRD, FTIR, 1H NMR, 13C NMR and UV spectroscopic and computational studies of [3-(hydroxyimino)butan-2-ylidene]furan-2′-carbohydrazide

ABSTRACT [3-(hydroxyimino)butan-2-ylidene]furan-2′-carbohydrazide (1) has been synthesized and characterized by IR, 1H NMR, 13C NMR, UV/vis and X-ray diffraction. In addition to the experimental studies, the optimized structure, vibrational parameters, chemical shifts, thermodynamic properties, ionization energy, electron affinity, electronegativity, global chemical hardness and chemical softness of the molecule have been investigated by using DFT with B3LYP/6.311G(d, p) and PBEPBE/6.311G(d, p) basis sets. HOMO and LUMO energies were calculated by TD-DFT approach in two different solvents. The experimental results of the compound have been compared with theoretical results and it is found to show good agreement with calculated values.

Bis[N-(isonitrosoacetophenone)-N′-benzoylhydrazonato-k3O,N,N′]nickel(II) dimethylformamide disolvate hemihydrate: Synthesis, crystal structure, and spectroscopic and electronic properties

In the title complex, [Ni(C30H24N6O4)]2 · 4C3H7NO · H2O (I), the Ni(II) atoms are six-coordinated by two N atoms and one O atom of each of the two tridendate benzoylhydrazone ligands, leading to a distorted octahedral geometry. In the environment of Ni(II) atoms, the equatorial planes are approximately perpendicular. The structure is stabilized by O-H...O, O-H...N, and C-H...O intra- and intermolecular hydrogen bonding, resulting in the formation of infinite chains running along the x axis of the triclinic cell. The structure of the compound was characterized by IR and UV spectra, elemental analyses, and X-ray diffraction techniques.

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.

Preparation and Characterization of Hexakis[2-methoxy-4-(2,3-dimethylphenylimino)phenylato]cyclotriphosphazene

Hexakis[2-methoxy-4-(2,3-dimethylphenylimino)phenylato]cyclotriphosphazene was prepared by the reaction of hexakis[2-methoxy-4-formylphenoxy]cyclotriphosphazene and 3,4-dimethylaniline. The structure of new cyclotriphosphazene derivative was determined by elemental analysis, IR, 1H NMR, 13C NMR spectra, thermal analysis, and X-ray diffraction. 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.

3‐[(2,4‐Di­nitro­phenyl)­hydrazono]­butan‐2‐one oxime

# 2004 International Union of Crystallography Printed in Great Britain ± all rights reserved The title compound, C10H11N5O5, contains of dinitrophenyl, monooxime and hydrazone groups. The molecules are linked through OÐH N and CÐH O hydrogen bonds. There are also ± interactions and intramolecular hydrogen bonds. All these hydrogen bonds are highly effective in forming dimeric chains, thereby stabilizing the crystal structure. The monooxime and hydrazone groups both have an E con®guration.

Synthesis and Spectroscopic Characterization of Four New Substituted Piperazineglyoximes and Their Complexes with Some Transition Metals

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

Spectroscopic and Quantum Chemical Studies of (Z)-N′-(3-(hidroksiimino)butan-2-ylidene)-4-metilbenzensulfonohidrazide Ligand

The structural and spectroscopic characterization of Schiff base ligand, (Z)-N′-(3-(hidroksiimino)butan-2-ylidene)-4metilbenzensulfonohidrazide (HL) are presented in this paper. The optimized geometry and vibrational frequencies of the ligand have been calculated by using DFT/B3LYP method with 6-311G(d,p) and 6-311G+(d,p) basis sets. The calculated wave numbers are used to assign vibrational bands obtained in IR spectroscopy and find out to the manifestations of hydrogen bonding in the νstr(N–H) and νstr(O–H) vibrations. The UV-Vis absorption peaks of the ligand predicted by the time-dependent DFT method matched quite well with experimentally observed UV-Vis bands. The molecular electrostatic potential and the energy profile with respect to rotations about the selected torsion angle τ(C5-S1-N3-N2) is also calculated.