Showing papers by "Hasan Tanak published in 2017"
TL;DR: In this article, the density functional theory method (B3LYP) with 6-31G(d) basis set was used to investigate the properties of the Schiff base compound (E)-4-Bromo-N-(2-chlorobenzylidene)-aniline in the ground state.
Abstract: The molecular geometry and electronic properties of the Schiff base compound (E)-4-Bromo-N-(2-chlorobenzylidene)-aniline in the ground state have been investigated using the density functional theory method (B3LYP) with 6-31G(d) basis set. Besides, important nonlinear properties such as the electric dipole moment (μ), polarizability (α) and the first hyperpolarizability (β) values of the compound were computed using B3LYP quantum chemical calculation. The first hyperpolarizability of the molecule shows that this compound can be a good candidate as nonlinear optical material. The atomic charges and frontier molecular orbital energies were also performed. In addition to that, the molecular electrostatic potential has been mapped primarily and the intramolecular contacts have been interpreted using natural bond orbital analysis.
8 citations
TL;DR: In this paper, the density functional theory has been used in the computation of the molecular geometry and harmonic vibrational wavenumbers of the compound and the calculated molecular geometry parameters have been compared with X-ray data.
Abstract: o-Dianisidine has been characterized by the FT-IR, UV-Vis, and X-ray single-crystal determination. The compound crystallizes in the orthorhombic space group Pbca with a = 7.2593 (4) A, b = 21.3485 (10) A, c = 16.5835 (11) A and Z = 8. Density functional theory has been used in the computation of the molecular geometry and harmonic vibrational wavenumbers. The calculated molecular geometry parameters have been compared with X-ray data. UV-Vis spectra of the compound have been predicted using the time-dependent density functional theory and good agreement between the calculated and experiment is determined. Besides, molecular electrostatic potential, frontier orbital analysis, and nonlinear optical properties were performed by using density functional theory calculations.
8 citations
TL;DR: In this paper, 2-Chloro-6-(trifluoromethyl)pyridine has been characterized by FT-IR, 1H and 13C NMR experiment.
7 citations
TL;DR: In this paper, the molecular geometry and vibrational frequencies of the complex were computed using the density functional (B3LYP) method with the LanL2DZ basis set.
7 citations
TL;DR: The crystal structure of the title compound C22H19N3O was determined by single crystal X-ray diffraction (sp. gr. P21/c, Z = 4).
Abstract: Crystal structure of the title compound C22H19N3O is determined by single crystal X-ray diffraction (sp. gr. P21/c, Z = 4). The molecule as a whole, is not planar: phenyl cycles are rotated relative to the plane of pyrazole ring. N−H···N intramolecular hydrogen bond forms five-membered ring fused to pyrazole ring. There are also intramolecular C−H···O and C−H···π interactions. Intermolecular C−H···O hydrogen bond links the molecules into a C(7) chain along the a axis. The crystal structure is stabilized also by C–H···π and π···π intermolecular hydrogen bonds.