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Öğe Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)(Elsevier Gmbh, 2021) Evecen, Meryem; Tanak, Hasan; Agar, Aysen Alaman; Meral, Seher; Ozdemir, NamikA novel Schiff base compound (E)-N-((2-iodophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized. The structural characterization of Schiff base compound are confirmed by single crystal X-ray, FT-IR, and UV-vis techniques. The theoretical calculations were obtained by aid of the HF, DFT/B3LYP and WB97X-D methods with the LANL2DZ basis set. The electronic properties and vibrational frequencies in the ground state were investigated same levels of theory. The UV-vis experimental results are compared to the calculated TD-DFT and TD-HF results. The NLO properties have been predicted using same calculations and compared with urea molecule. Results indicate that compound is a good candidate as NLO material.Öğe Crystal structure of N-2-methoxyphenyl-2-oxo-5-nitro-1-benzylidenemethylamine(Japan Society for Analytical Chemistry, 2008) Tanak, Hasan; Erşahin, Ferda; Aar, Erbil; Büyükgüngör, Orhan; Yavuz, MetinThe crystal structure of the title compound, C14H12N2O4, was determined by a single-crystal X-ray diffraction technique, (Fig. 1). The title compound crystallizes in the orthorhombic space group Pca21 with the following unit-cell parameters: a = 18.4391(15)Å, b = 4.2710(2)Å, c = 32.2187(16)Å and V = 2537.3(3)Å3. The crystal data were solved with a final R = 0.062 using 2394 independent reflections. There are two molecules in the asymmetric unit. The title compound adopts the keto-amine tautomeric form. In the structure, there are N-H...O and C-H ···O intramolecular hydrogen bonds and C-H · · ·O intermolecular hydrogen bonds. 2008 © The Japan Society for Analytical Chemistry.Öğe Crystal Structure, Spectroscopic and DFT Computational Studies of N-(4-Fluorophenyl)-1-(5-Nitrothiophen-2-yl)methanimine(Pleiades Publishing Inc, 2020) Tanak, Hasan; Karatas, Sadiye; Meral, Seher; Agar, Aysen AlamanA novel Schiff base compound was synthesized and characterized by IR spectroscopy and X-ray diffraction method. The compound crystallizes in monoclinic space group P21/c with Z = 4 in the unit cell. The ring systems are perfectly planar but the whole molecule is not planar. The dihedral angle between the thiophene and phenyl rings is 38.7(3)degrees. In the crystal, intermolecular C-H center dot center dot center dot O interactions link the molecules into a C(7) chain along the [20 $$(1) over bar] direction. The crystal packing is also stabilized by N-O center dot center dot center dot pi interaction. The molecular structure and vibrational frequencies of the title compound were calculated using the DFT/B3LYP method with the 6-311++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies show good agreement with experimental results.Öğe Experimental and Computational Study of (E)-4-Methyl-2-{[tris(hydroxymethyl)-methyl]iminiomethyl} phenolate(Int Union Crystallography, 2010) Tari, Gonca Ozdemir; Tanak, Hasan; Macit, Mustafa; Ersahin, Ferda; Isik, Samil[No abstract available]Öğe Experimental and DFT Studies of N-2-Methoxyphenyl-2-oxo-5-nitro-1-benzylidenemethylamine: In Gas Phase and Solvent Media.(Int Union Crystallography, 2009) Tanak, Hasan; Yavuz, Metin; Buyukgungor, Orhan; Ersahin, Ferda; Agar, Erbil[No abstract available]Öğe Molecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dione(Natl Inst Science Communication-Niscair, 2021) Evecen, Meryem; Tanak, Hasan; Duru, Gulcan; Meral, Seher; Agar, Aysen Alaman2-(4-Ethoxyphenyl)isoindoline-1,3-dione molecule has been characterized by experimental FT-IR and UV-visible spectroscopic methods. Density factional theory calculations of the molecular structure and vibrational spectra have been performed using the B3LYP/6-311++G(d,p) level of theory for the 2-(4-ethoxyphenyl)ignndoline-1,3-dione. The theoretical results arc compared with the experimental observations. Using the TD-DFT methodology, the electronic absorption spectra of the investigated molecule have been calculated. The enthalpy, entropy and heat capacity properties based on the vibrational calculations are calculated at different temperatures. Besides, the frontier orbitals, atomic charges, reactivity descriptors, molecular electrostatic potential, interaction energies and nonlinear optical properties are predicted by the density functional theory calculations.Öğe Preparation, spectroscopic, X-ray crystallographic, DFT, antimicrobial and ADMET studies of N-[(4-flourophenyl)sulfanyl]phthalimide(Int Union Crystallography, 2023) Cakmak, Sukriye; Aycan, Tugba; Yakan, Hasan; Veyisoglu, Aysel; Tanak, Hasan; Evecen, MeryemN-[(4-Fluorophenyl)sulfanyl]phthalimide (C14H8FNO2S, FP) was synthesized and characterized using X-ray crystallography. It was then investigated via quantum chemical analysis using the density functional theory (DFT) approach, as well as spectrochemically using FT-IR and H-1 and C-13 NMR spectroscopy, and elemental analysis. The observed and stimulated spectra are in very good agreement for the DFT method. The in vitro antimicrobial activity of FP against three Gram-positive bacteria, three Gram-negative bacteria and two fungi were determined using the serial dilution method, and FP showed the highest anti-bacterial activity against E. coli, with a MIC of 128 mu g ml(-1). Druglikeness, ADME (absorption, distribution, metabolism and excretion) and toxicology studies were carried out to theoretically examine the drug properties of FP.Öğe Synthesis, Molecular Structure and Spectroscopic Studies of 6,6'-(1E,1'E)-(Ethane-1,2-Diylbis(azan-1-yl-1-ylidene))bis(Phenylmethan-1-yl-1-ylidene)bis(3-(Octyloxy)phenol)(Pleiades Publishing Inc, 2020) Tanak, Hasan; Meral, Seher; Agar, Aysen Alaman6,6'-(1E,1'E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)bis(3-(octyloxy)phenol) has been synthesized and characterized by FTIR, H-1, C-13 NMR and single-crystal X-ray determination. The compound crystallizes in monoclinic space group C2/c with Z = 4 in the unit cell. The asymmetric unit of the compound contains one half-organic molecule. The molecule is located about a two-fold rotation axis which bisects the central C14-C14(i) bond. The dihedral angle between the phenyl rings is 68.46(11)degrees. In the crystal, intramolecular O-H...N hydrogen bonds generates a six-membered ring, producing an S(6) ring motif. The crystal packing is also stabilized by C-H...pi interactions.Öğe Synthesis, X-ray Molecular Structure, and Computational Study of (E)-2-[tris(hydroximethyl)methy]aminomethylen-4-methylphenol(Int Union Crystallography, 2009) Tari, Gonca Ozdemir; Isik, Samil; Tanak, Hasan; Ersahin, Ferda; Agar, Erbil[No abstract available]Öğe Theoretical modeling and experimental studies on N-n-Decyl-2-oxo-5-nitro-1-benzylidene-methylamine(Springer, 2009) Tanak, Hasan; Ersahin, Ferda; Koysal, Yavuz; Agar, Erbil; Isik, Samil; Yavuz, MetinThe 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.
