Ayşen Alaman Ağar

Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol

The Schiff base compound, 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol, 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) and HF can well reproduce the structure of the title compound. The energetic behavior of the title compound in solvent media has been examined using B3LYP method with the 6–31G(d) basis set by applying the polarizable continuum model (PCM). The total energy of the title compound decrease with the increasing polarity of the solvent. By using TD-DFT and TD-HF methods, electronic absorption spectra of the title compound have been predicted and a good agreement with the TD-DFT method and the experimental ones is determined. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), natural bond orbital (NBO), and thermodynamic properties were performed at B3LYP/6–31G(d) level of theory.

Quantum-chemical, spectroscopic and X-ray diffraction studies of (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol

The Schiff base compound (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol has been synthesised and characterised by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree-Fock (HF) and density functional theory (DFT) with the 6-311++G(d,p) basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. Using the TD-DFT and TD-HF methods, electronic absorption spectra of the title compound have been predicted and good agreement with the TD-DFT method and the experimental determination was found. The predicted nonlinear optical properties of the title compound are much greater than those of urea. In addition, DFT calculations of the title compound, molecular electrostatic potential (MEP), natural bond orbital (NBO), and thermodynamic properties were performed at B3LYP/6-311++G(d,p) level of theory.

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.

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.

8-{(E)-[(4-Chloro-phen-yl)imino]-meth-yl}-1,1,7,7-tetra-methyl-1,2,3,5,6,7-hexa-hydro-pyrido[3,2,1-ij]quinolin-9-ol.

The title Schiff base, C23H27ClN2O adopts the phenol–imine tautomeric form, with an intramolecular O—H⋯N hydrogen bond, which generates an S(6) ring motif. Three C atoms of the heterocyclic moiety of the hexahydropyridoquinoline unit, as well as the two methyl groups bonded to one of these C atoms, are disordered over two set of sites, with anoccupancy ratio of 0.740 (4):0.260 (4).

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

In the title compound, C19H16ClNO, the dihedral angle between the naphthalene ring system and the chlorobenzene ring is 61.90 (10)° and the C—N—C—C torsion angle is 174.6 (2)°. The molecular structure is stabilized by an intramolecular C—H⋯N hydrogen bond. The crystal structure features π–π stacking interactions [centroid–centroid distances = 3.7325 (17) and 3.8150 (17) Å].

2-[(2,4-Dimethyl­phen­yl)imino­meth­yl]-3,5-dimethoxy­phenol

The title compound, C(17)H(19)NO(3), adopts the phenol-imine tautomeric form, with a resonance-assisted O-H⋯N intra-molecular hydrogen bond [O⋯N = 2.551 (3) Å]. The dihedral angle between the two benzene rings is 45.42 (7)°. The two meth-oxy groups are coplanar with the attached benzene ring [C-O-C-C torsion angles = -1.1 (5) and 3.2 (4)°].

3,5-Diphenyl-4-(3,4,5-trimethoxybenzylideneamino)-4H-1,2,4-triazole

Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayõ Âs University, TR-55139, Kurupelit-Samsun, Turkey, Karadeniz Teknik University, Faculty of Arts and Sciences, Department of Chemistry, Giresun, Turkey, Ondokuz Mayõs University, Art and Science Faculty, Department of Chemistry, 55139 Samsun, Turkey, and Karadeniz Teknik University, Rize Art and Science Faculty, Department of Chemistry, Rize, Turkey

Crystal structure of (E)-3-fluoro-N-((5-nitrothiophen-2-yl)methylene)aniline

The structure of the title compound C11H7FN2O2S was characterized by single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P21/n with Z = 12, i.e. with three molecules in asymmetric unit. The molecules are not planar: the dihedral angles between the planes of thiophene and the benzene rings are 42.3(3)°, 42.0(3)°, and 48.9(2)°. In the crystal, intermolecular C–H···F interactions link the molecules through R22 (14) ring motif. The crystal packing is also stabilized by π···π interactions.

(E)-(2,5-Difluoro­benz­yl)[(2-eth­oxy­naphthalen-1-yl)methyl­idene]amine

In the title molecule, C20H17F2NO, which adopts an E conformation with respect to the imine C=N double bond, the mean planes of the naphthalene ring system and the difluorophenyl ring form a dihedral angle of 85.82 (7)°. An intramolecular C—H⋯N hydrogen bond occurs. In the crystal, weak C—H⋯F hydrogen bonds link the molecules into zigzag chains along [010].