Showing papers by "Hasan Tanak published in 2016"
TL;DR: The pyrazole compound 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5dihydro-1H-pyrazole (I) has been synthesized and characterized by IR, NMR and X-ray diffraction methods.
27 citations
TL;DR: The title compound exhibits non-zero first hyperpolarizability value revealing second order NLO behavior, which is in line with previous work on ground state molecular structure, spectroscopic and nonlinear optical properties of azo compound 3'-chloro-4-dimethlamino azobenzene.
20 citations
TL;DR: In this paper, the density functional theory (DFT)/B3LYP with the 6−311++G(d,p) basis set was compared using the ground state X-ray experiment.
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 t...
15 citations
TL;DR: In this article, a 2-(3-chloro-4-(4-chlorophenoxy)phenyl)isoindoline-1,3-dione was synthesized and characterized by FT-IR, UV-Vis and X-ray single-crystal determination.
15 citations
TL;DR: In this article, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set.
Abstract: Abstract In this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.
13 citations
TL;DR: In this paper, the structure optimization of Melaminium N -acetylglycinate dihydrate with the aid of density functional method (B3LYP) was performed at 6-311++G(d,p) level of theory.
10 citations
TL;DR: The molecular geometry and vibrational frequencies of 1-[N-(2-pyridyl)aminomethylidene}-2(1H)-Naphtalenone in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-311++G(d,p) basis set and compared with the experimental X-ray diffraction.
8 citations
TL;DR: The structure of the title compound C11H7FN2O2S was characterized by single crystal X-ray diffraction as mentioned in this paper, and the compound crystallizes in the monoclinic space group P21/n with Z = 12, i.e. with three molecules in asymmetric unit.
Abstract: 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 R
2
2
(14) ring motif. The crystal packing is also stabilized by π···π interactions.
5 citations
TL;DR: In this paper, the crystal structure of the title compound, C14H12N2O3, was determined as a mixture of its neutral (OH containing) and zwitterionic (NH containing) forms, in a 0.60 (4): 0.40 (4) ratio using the X-ray determination.
Abstract: The crystal structure of the title compound, C14H12N2O3, was recently determined as a mixture of its neutral (OH containing) and zwitterionic (NH containing) forms, in a 0.60 (4): 0.40 (4) ratio using the X-ray determination. In this study, the title compound has been characterized by FT-IR and X-ray diffraction. The redetermination showed that the title compound has only enol (OH) form because of lack of the NH stretching vibration in FT-IR spectrum. In addition, the molecular structure and tautomerism of the title compound have been discussed.
2 citations