N. Burcu Arslan

N-(4-Nitrobenzoyl)-N′-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies

The title molecule (C19H17N5O4S·H2O) was synthesized and characterized by IR-NMR spectroscopy, MS and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-31G(d) basis set, and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies and 1H and 13C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the compound were investigated by theoretical calculations.

(E)-N′-(2-Hy­droxy­benzyl­idene)furan-2-carbohydrazide

In the title compound, C12H10N2O3, the dihedral angle between the benzene ring and the furan ring is 16.12 (13)°. The conformation is stabilized by an intramolecular O—H⋯N hydrogen bond. Intermolecular N—H⋯O hydrogen bonds with the keto group as acceptor lead to strands along [001]. The molecule displays a trans configuration with respect to the C=N and N—N bonds.

Supramolecular lead(II) azide complex of 2,6-diacetylpyridine dihydrazone: synthesis, molecular structure, and biological activity

The complex of 2,6-diacetylpyridinedihydrazone (L) with lead(II) and azide has been characterized by elemental analyses, FTIR, and single-crystal X-ray analysis. The Pb(C9H13N11) (1) crystallized in the monoclinic space group C2/c. The coordination of 1 exhibits a gap around the lead(II), possibly occupied by a stereochemically active electron lone pair on lead(II) resulting in a hemidirected complex. Antimicrobial activity of the complex is higher than the free ligand.

Synthesis, Characterization, Crystal Structure, Thermal Behavior, and Biological Activity of a New Heterotrinuclear Complex: [(NiL(NCS)(H2O))2Cd(DMF)2]

A new trinuclear heterometallic nickel(II)-cadmium(II)-nickel(II) complex, [(NiL(NCS)(H2O))2Cd(DMF)2] (DMF: dimethylformamide) (1), has been synthesized by using NiL as the so-called metallo ligand where H2L = N,N′-bis(salicylidene)-1,3-diaminopropane, cadmium nitrate, and amonium thiocyanate. The title complex was characterized by various methods including elemental analyses, IR, 1H-NMR, 13C-NMR, TG-DTA, and X-ray diffraction techniques. The complex crystallizes in monoclinic space group P21/c, with unit cell dimensions a = 10.6217(3), b = 13.3487(4), c = 16.0043(4) Å, β = 93.823(2)°. The complex was screened for antimicrobial activities by the disc diffusion using DMF as solvent. The minimum inhibitory concentration values were calculated.

(E)-4-Hy-droxy-N'-(2-hy-droxy-5-iodo-benzyl-idene)benzohydrazide methanol monosolvate.

In the title compound, C14H11IN2O3·CH4O, the dihedral angle between the benzene rings is 33.2 (3)°. The molecule displays trans and anti conformations about the C=N and N—N bonds, respectively. There is an intramolecular O—H⋯N(azomethine) hydrogen bond. Intermolecular N—H⋯O and O—H⋯O hydrogen bonds consolidate molecules into a three-dimensional architecture.

1-(4-Chloro-3-fluoro-phen-yl)-2-[(3-phenyl-isoquinolin-1-yl)sulfan-yl]ethanone.

In the title compound, C23H15ClFNOS, the isoquinoline system and the 4-chloro-3-fluorophenyl ring are aligned at 80.4 (1)°. The dihedral angle between the isoquinoline system and the pendant (unsubstituted) phenyl ring is 19.91 (1)°.

4,4′-Bipyridinium μ-oxo-bis(fluoro­dioxochromate)

In the cation of the title compound, (C10H10N2)[Cr2O5F2], a mirror plane passes through the N atoms of the two pyridine rings and the —C—C— bridge connecting them, while the two halves of the anion are symmetry-related across a mirror plane passing through the O atom at the centre of the anion. Chiral chains of the title compound are built up via N—H⋯O and N—H⋯F hydrogen bonds.