Erbil Ağar

Theoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine

The Schiff base compound, N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine, has been -synthesized and characterized by IR, electronic spectroscopy, and X-ray single-crystal determination. Molecular geometry from X-ray experiment of the title compound in the ground state have been compared using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) basis set. Calculated results show that density functional theory (DFT) at B3LYP/6-31G(d) level can well reproduce the structure of the title compound. To investigate the solvent effect for the atomic charge distributions of the title compound, self-consistent reaction field theory with Onsager reaction field model was used. In addition, DFT calculations of the title compound, molecular electrostatic potential and thermodynamic properties were performed at B3LYP/6-31G(d) level of theory.

(Z)-6-[(2-Fluorophenyliminio)methyl­ene]-2,3-dihydroxy­phenolate

The title compound, C13H10FNO3, crystallizes in a zwitterionic form. The dihedral angle between the aromatic rings is 21.69 (9)°. O—H⋯O hydrogen bonds generate a centrosymmetric R22(10) dimer and the dimers are linked by O—H⋯O hydrogen bonds into sheets parallel to (10\overline{1}).

2-[(2,4-Dimethyl­phen­yl)imino­meth­yl]-6-methyl­phenol

The title compound, C16H17NO, is a Schiff base which adopts the phenol–imine tautomeric form in the solid state. The molecule is almost planar, with a dihedral angle of 4.61 (4)° between the aromatic rings. The molecular structure is stabilized by an intramolecular O—H⋯N hydrogen bond which generates a six membered ring.

Crystal structure, spectroscopic studies and quantum mechanical calculations of 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene

The title compound, 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene, C12H9O2N2I1S1, was synthesized and characterized by IR, UV-Vis and single-crystal X-ray diffraction technique. The molecular structure was optimized at the B3LYP, B3PW91 and PBEPBE levels of the density functional method (DFT) with the 6-311G+(d,p) basis set. Using the TD-DFT method, the electronic absorption spectra of the title compound was computed in both the gas phase and ethanol solvent. The harmonic vibrational frequencies of the title compound were calculated using the same methods with the 6-311G+(d,p) basis set. The calculated results were compared with the experimental determination results of the compound. The energetic behavior such as the total energy, atomic charges, dipole moment of the title compound in solvent media were examined using the B3LYP, B3PW91 and PBEPBE methods with the 6-311G+(d,p) basis set by applying the Onsager and the polarizable continuum model (PCM). The molecular orbitals (FMOs) analysis, the molecular electrostatic potential map (MEP) and the nonlinear optical properties (NLO) for the title compound were obtained with the same levels of theory. And then thermodynamic properties for the title compound were obtained using the same methods with the 6-311G(d,p) basis set.

Synthesis and characterization of new phthalocyanines containing thio-Oxa-Ether moieties

Abstract Metal-free and metal phthalocyanines (M: H 2 , Ni, Co, Zn) 4 – 7 containing four 9-membered dithiaoxa macrocycles were prepared. The new compounds were characterized by elemental analyses, and IR, 1 H-NMR, UV-VIS and DTA. The dithiaoxa-substituted phthalocyanines are less soluble than the aza and oxa-substituted ones.

Synthesis and characterization of phthalocyanines containing 4-allyl-2-methoxyphenyl moieties

Abstract Phthalocyanines containing a eugenol moiety have been prepared from 1,2-dieugenoxy-4,5-dicyanobenzene and the corresponding metal salts. All of these complexes are extremely soluble in polar solvents. The structures were confirmed by elemental analysis, 1 H NMR, UV–VIS and IR.

Synthesis and Characteriza Tion of Copper(II) Phthalocyanina Tes Substituted With Four Aza Macrocycle Groups

Abstract The syntheses of ligands and Cu(II) phthaiocyaninale complexes substituted with four {diaza and triaza) macrocycles are described and the compounds were characterized by elemental analyses, IR, 1H NMR, UV/VIS and thermogravimetric analysis.

2-Ethyl-N-[(5-nitro­thio­phen-2-yl)methyl­idene]aniline

In the title compound, C13H12N2O2S, the dihedral angle between the benzene and thiophene rings is 36.72 (8)°. An intermolecular C—H⋯π interaction contributes to the stability of the crystal structure.

A combined experimental (XRD, FT-IR, and UV–Vis) and DFT computational studies on (E)-N-[4-bromo-2-(trifluromethoxy)phenyl]-1-(5-nitrothiophen-2-yl) methanimine

ABSTRACT (E)-N-[4-bromo-2-(trifluromethoxy)phenyl]-1-(5-nitrothiophen-2-yl)methanimine, an organic Schiff base compound has been synthesised and characterised by FT-IR, UV-Vis, and X-ray single-crystal determination. The molecular geometry from X-ray experiment in the ground state has been compared using the density functional theory (DFT)/B3LYP with the 6−311++G(d,p) basis set. The calculated results show that the DFT can well reproduce the crystal structure, and the calculated frequencies show good agreement with experimental values. The TD-DFT calculations were carried out using the B3LYP and CAM-B3LYP functionals with the 6−311++G(d,p) basis set to determine the maximum absorbtion wavelength of the UV-Vis spectra for the title compound. In addition, solvent effects on the excitation energies were computed through the integral equation formalism of the polarisable continuum model (IEF-PCM). The energetic and chemical reactivity behaviours of the title compound in solvent media have been examined using the B3LYP method with the 6−311++G(d,p) basis set by applying the IEF-PCM model. The non-linear optical properties are also addressed theoretically. According to the results, the title compound shows non-zero, the first hyperpolarisability value revealing second-order non-linear optic behaviour. Besides, DFT calculations of the molecular electrostatic potential, natural bond orbital analysis, and thermodynamic properties were also performed at B3LYP/6−311++G(d,p) level of theory.

1-[(E)-(2-Phenoxy-anilino)methyl-ene]naphthalen-2(1H)-one.

The molecule of the title compound, C23H17NO2, a Schiff base derived from 2-hydroxy-1-naphthaldehyde, crystallizes in the keto–amine tautomeric form. The dihedral angle between the aniline and hydroxybenzene rings is 77.41 (17)°, whereas the planes of the naphthaldehyde and fused aniline benzene rings are nearly coplanar, making a dihedral angle of 8.29 (15)°. Intramolecular N—H⋯O hydrogen bonding, a characteristic hydrogen bond for Schiff bases, helps to stabilize the molecular structure. Weak intermolecular C—H⋯π interactions are present in the crystal structure.