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Öğe 2-[(4-Ethoxyphenyl)iminomethyl]-5-methoxyphenol(Int Union Crystallography, 2009) Sahin, Zarife Sibel; Ersahin, Ferda; Macit, Mustafa; Isik, SamilThe title compound, C16H17NO3, a Schiff base, is stabilized in the solid state in the phenol-imine tautomeric form, with the H atom located on the hydroxy O atom rather than on the N atom. This H atom is involved in a strong intramolecular O-H center dot center dot center dot N hydrogen bond. The molecule is almost planar, the angle between the benzene rings being 4.43 (13)degrees. C-H center dot center dot center dot pi interactions are also present.Öğe Antiquorum Sensing Effect, Theoretical, and X-Ray Studies of a Schiff Base Molecule Containing Pyrimidine Nucleus(Wiley-V C H Verlag Gmbh, 2024) Karatas, Halis; Onem, Ebru; Akkoc, Senem; Zeyrek, Celal Tugrul; Sahin, Zarife Sibel; Kokbudak, ZulbiyeCompound 4, a Schiff base-containing pyrimidine moiety, was synthesized from the reaction of N-amino pyrimidine derivative with 4-fluorobenzaldehyde. The molecular and crystallographic structure of 4 was determined by the SC-XRD method. According to these results, compound 4 crystallized in the triclinic P-1 space group, and the stability of its crystal structure was ensured through intermolecular C-H & sdot;& sdot;& sdot;pi and pi & sdot;& sdot;& sdot;pi interactions. In addition to the antibacterial effects of the molecule on some Gram-positive and Gram-negative bacteria, the inhibition of biofilm formation in P. aeruginosa PAO1 and the production of violacein pigment in Chromobacterium violaceum (C. violaceum) 12472 were studied. The results demonstrated that compound 4 had strong effectiveness in preventing the formation of biofilms produced by PAO1 with an inhibition rate of 69 %. Extensive theoretical calculation studies of molecule have been conducted and the molecular structure of 4 has been optimized in the ground state using density functional theory (DFT). The investigated compound's frontier molecular orbitals, chemical parameters, and molecular electrostatic potential surfaces were examined. Molecular docking studies were performed to explain the binding interaction 4 with the high inhibitory effect against C. violaceum phenylalanine hydroxylase D139A (PDB ID: 4Q3Y), D139E (PDB ID: 4Q3W), D139K (PDB ID: 4Q3Z), and D139N (PDB ID: 4Q3X) mutations.Öğe Binuclear silver(I) complexes with the non-steroidal anti-inflammatory drug tolfenamic acid: Synthesis, characterization, cytotoxic activity and evaluation of cellular mechanism of action(Pergamon-Elsevier Science Ltd, 2021) Harurluoglu, Betul; Altay, Ahmet; Caglar, Sema; Yeniceri, Esma Kubra Kagan; Caglar, Bulent; Sahin, Zarife SibelIn this study, two new binuclear silver(I)-tolfenamic acid complexes including picoline derivative ligands, [Ag-2(mu-tolf)(2)(2-pic)(2)] 1 and [Ag-2(mu-tolf)(2)(4-pic)(2)] 2, were synthesized and identified by elemental analysis, FT-IR, 1H NMR and thermal analysis techniques. The in vitro cytotoxicity of the complexes was investigated against human breast cancer cell lines by XTT, flow cytometry, enzyme activity and western blot studies. The structures of 1 and 2 were clarified by single-crystal X-ray diffraction determination. The data clearly indicated that the Ag(I) ion is coordinated to one auxiliary ligand (2-pic or 4-pic), two tolfenamato ligands and another Ag(I) ion, demonstrating a distorted tetrahedral geometry. The tolfenamato ligands act as a bridging bidentate ligands. The chains are stabilized by intramolecular Ag(I)...pi and pi....pi interactions. The H-1 NMR and thermal analyses displayed the presence of picoline and tolfenamato ligands in the coordination sphere and the purity of the complexes. Both complexes exhibited potent cytotoxicity against cancer cell lines with higher selectivity than carboplatin. Flow cytometry and enzyme activity studies indicated that both complexes caused an increase in apoptosis, ROS and NO levels, cell cycle arrest, mitochondrial membrane damage and caspase activity, as well as inhibiting PI3K/Akt phosphorylation and modulating the oxidant/antioxidant balance system. Western blot analyses revealed the up-regulation of bax, caspase-3, caspase-9 and p53 proteins, but the down-regulation of bcl-2. These results demonstrate the vigorous apoptotic potential of the novel Ag(I) complexes in human breast cancer MDA-MB-453 cells. (C) 2021 Elsevier Ltd. All rights reserved.Öğe Di- and tri-nuclear-palladium complexes bearing piperidoimidazolin-2-ylidenes: synthesis, characterization, and catalytic applications(Pergamon-Elsevier Science Ltd, 2015) Turkmen, Gulsah; Atik, Aylin; Sahin, Zarife Sibel; Turkmen, HayatiA series of di- and tri-nuclear Pd(II) complexes with piperidoimidazolin-2-ylidenes anchored to benzene ring via methylene spacers were synthesized. The obtained complexes were fully characterized by IR, H-1 NMR, C-13 NMR spectroscopy and elemental analysis. Molecular structures of two of the products have been determined by means of X-ray crystallography. Their catalytic performances in Suzuki-Miyaura and Mizoroki-Heck cross-coupling reactions were thoroughly investigated. The catalytic reactivity of new di- and tri-metallic complexes was compared with the monometallic systems. It is observed that the activities of the tri-nuclear Pd(NHC) complexes were higher than the corresponding mono- and di-nuclear complexes under the same conditions. (C) 2015 Elsevier Ltd. All rights reserved.Öğe Diphenic acid/nicotinamide complexes of CoII, CuII and ZnII. Synthesis and structural investigation(Pergamon-Elsevier Science Ltd, 2016) Sahin, Zarife Sibel; Sahin, Onur; Dagli, Ozge; Kose, Dursun AliThe complexes of diphenic acid with Co-II and CO metals and diphenic acid/nicotinamide mixed ligand with Con and ZIP metals were synthesized and characterized of structural properties by elemental analysis, FT-IR spectra, thermo analytic TG-DTG/DTA and crystal X-ray diffraction methods. The pure ligand complexes of diphenic acid (C14H16O8Co (1), C14H16O8Cu (2)) and mixed ligand complexes of diphenic acid/nicotinamide (C40H38N4O14Co (3), C40H38N4O14Zn (4)) are similar to each other and they have P2(1), P2(1/)n and P (1) over bar space groups. The diphenic acid ligands in 1 and 2 complexes were coordinated to metal cations as dianionic bridge and in the others complexes (3 and 4) it was involved as monoanionic counter ion. The complexes of 1 and 2 are linked into sheets by a combination of O-H center dot center dot center dot O hydrogen bonds and the others complexes of 3 and 4 are linked into sheets by a combination of O-H center dot center dot center dot O, N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds. All of the complexes structures have distorted octahedral geometry. According to TG/DTG-DTA analysis, thermal decomposition of complexes starts with dehydration, of coordinated aqua ligands. After the dehydration, neutral nicotinamide ligands start to decompose in mixed ligand complexes. Lastly, anionic diphenic acid ligands decompose and corresponding metal oxides remain as residual products of thermal degradation in reaction vessel. (C) 2016 Elsevier Ltd. All rights reserved.Öğe Enhanced electrochemical performance of cerium-based metal organic frameworks derived from pyridine-2,4,6-tricarboxylic acid for energy storage devices(Elsevier, 2024) Shahbaz, Muhammad; Sharif, Shahzad; Shahzad, Ayesha; Sahin, Zarife Sibel; Riaz, Bilal; Shahzad, SundasModern era demands development of hybrid supercapacitor amalgamating characteristics of battery and supercapacitor is a single unit. Various contender electrode materials have been used so far, however, metal organic frameworks, having rich porosity and distinctive electrochemical properties can be integrated in energy storage devices to improve electrochemical performance. Herein, we have synthesized Ce-PTA-MOF from pyridine-2,4,6-tricarboxylic acid which was structurally as well as electrochemically characterized. Effects of different concentrations of KOH electrolyte on electrochemical properties of Ce-PTA-MOF electrode has been investigated using three electrodes assembly and practical applications of hybrid supercapacitor device has also been explored by fabricating it with activated carbon. The stability and capacitive-diffusive contributions of the hybrid supercapacitor has been analyzed by theoretical approach. The specific capacity, maximum energy density and power density were calculated as 115 C/g, 26.75 Wh/kg and 5760 W/kg respectively which showed efficiency of 99.2 % even after 5000 GCD cycles. High energy density and power density with extraordinary stability make Ce-PTA-MOF electrode a promising candidate for futuristic hybrid supercapacitor devices.Öğe Iron(III) complex with N2O2-thiosemicarbazidato and azide ligands. Synthesis mechanism, experimental and theoretical studies(Elsevier Science Bv, 2019) Kaya, Busra; Ulkuseven, Bahri; Sahin, Onur; Sahin, Zarife SibelReaction of acetylacetone-S-methyl-thiosemicarbazone and 4-methoxy-salicylaldehyde in presence of Fe(ClO4)(3) and NaN3 resulted in a mixed ligand complex, [Fe(L)N-3], where L is N2O2-chelating thiosemicarbazidato ligand formed by template condensation. The first iron complex of the thiosemicarbazidato structure bearing a nitrogen ligand instead of chlorine in the 5th coordination site of iron(III) was characterized by using elemental analysis and spectroscopic methods. Crystallographic analysis clearly revealed the square pyramidal environment of iron(III) center. To support and compare the experimental data, the molecular geometries, vibrational frequencies, NMR chemical shifts, molecular electrostatic potential surface and HOMO-LUMO energies were performed by using DFT-B3LYP method. Formation of the iron(III) complex was explicated by identification the reaction intermediates using experimental and theoretical methods. (C) 2019 Elsevier B.V. All rights reserved.Öğe Microwave-assisted synthesis, characterization and spectral properties of non-peripherally tetra-substituted phthalocyanines containing eugenol moieties(Elsevier Science Bv, 2015) Kantar, Cihan; Sahin, Zarife Sibel; Buyukgungor, Orhan; Sasmaz, SelamiThe microwave-assisted synthesis and characterization of novel non-peripherally eugenol substituted metallophthalocyanines (M: Co(II), Ni(II), Cu(II), Zn(II)) have been reported for the first time in this study. All the new compounds were characterized by a combination of FT-IR, H-1 NMR, C-13 NMR, and UV/vis spectroscopy techniques. The crystal structure of compound (1) was also determined by the single crystal diffraction technique. Newly synthesized eugenol substituted phthalocyanines have more redshift Q bands (about 17-18 nm) than previously reported eugenol substituted phthalocyanines. Zinc(II)phthalocyanine (1d) has an extra absorption band at 746 nm that calling X band at UV/vis spectrum. (C) 2015 Elsevier B.V. All rights reserved.Öğe New mixed ligand complexes of alkaline earth metal cations containing nicotinamide and diphenic acid. Synthesis and structural properties(Elsevier, 2022) Yurdakul, Omer; Kose, Dursun Ali; Sahin, Zarife Sibel; Sahin, OnurMixed-ligand coordination compounds containing neutral nicotinamide and monoanionic diphenate or-ganic molecules of alkaline earth metal cations, Mg2 + (C40H38MgN4O14) ( I ), Ca2 + (C40H34CaN4O2) ( II ), Sr2 +(C40H34N4O2Sr) ( III ) and Ba2 +(C40H34BaN4O2) ( IV ) were synthesised. Chemical composition analysis, single crystal XRD, spectroscopic, and thermal analysis methods were used to determine the structural properties of the compounds obtained. According to the data obtained from a single-crystal XRD analysis of the Mg2 + complex, the coordination environment of the metal cation was surrounded by four aqua and two nicotinamide ligands to form a distorted octahedral geometry. The charge balance of the com-plex sphere was provided by two diphenate ligands placed mono-anionically outside the coordination sphere. The structure is a salt-type complex. Since crystals suitable for single crystal structure analysis of other metal cations complexes ( II, III and IV ) could not be formed, the structural properties were tried to be explained by chemical composition analysis, spectroscopic, and thermal analysis methods. Accord-ingly, it is found that the coordination circles of metal cations are octahedral and all ligands (two aqua, two neutral nicotinamide, and two monoanionic-double-toothed diphenate) coordinate with the metal in the coordination sphere. The geometries of the complexes are detected to be of distorted cubic structure. (c) 2022 Published by Elsevier B.V.Öğe Novel 2D micro-porous Metal-Organic Framework for hydrogen storage(Pergamon-Elsevier Science Ltd, 2016) Ozturk, Zeynel; Kose, Dursun Ali; Sahin, Zarife Sibel; Ozkan, Goksel; Asan, AbdurrahmanA novel two dimensional Metal-Organic Framework (MOF) structured compound with trimesic acid (TMA), 1,10 Phenantroline (Phen) and Cu(II) building blocks were synthesized and characterized experimentally. Then Grand Canonical Monte Carlo (GCMC) simulation calculations used for determination of hydrogen adsorption capacity and surface characteristics of the compound theoretically. Three different regions were determined for the adsorbent, which were micro, micro/sub-meso spaces inside the adsorbent and the surface regions. It is found that the synthesized compound could uptake approx. 1.3 and 1.2 wt.% hydrogen at 77 K, 100 bars and 1 bar respectively. Thus the adsorbent that is synthesized in this work have strong hydrogen adsorption capability in comparison to the previously reported ones. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.Öğe Novel coordination compounds of alkaline earth metals with coumarilic acid. Synthesis and characterization(Elsevier, 2021) Karaer, Emrah; Kose, Dursun Ali; Sahin, Zarife Sibel; Sahin, OnurIn this study, novel coordination compounds of coumarilic acid with 2A group alkaline earth metal cations [Mg2+ (1 ), Ca2+ (2 ), Sr2+ (3 ) and Ba2+ (4 )] were synthesized and structural characterized. The structural properties of the new molecules obtained were studied by melting point, elemental anal-ysis, infrared spectroscopy, single crystal x-ray diffraction (SC-XRD), powder x-ray diffraction (P-XRD) spectroscopy. In addition, the thermal stability of the compounds were examined by thermal analysis (TGA/DTA) curves in an inert nitrogen atmosphere. When the structural properties of the molecules were examined, it was seen that the structure numbered 1 {[Mg(H2O)(6)]center dot 2(C9H5O3)} differed from the others and it was a kind of aqua complex. The coumarilate anions anionically located outside the coor-dination sphere serve as the counter-ion of the molecule. It has been determined that the other structures 2 {mu-(H2O)(2)[Ca(C9H5O3)(H2O)(3)](2)center dot 2(C9H5O3)}, 3 {mu-(H2O)(3)[Sr(C9H5O3)(H2O)(2)](2)center dot 2(C9H5O3)} and 4 {mu-(H2O)(3)[Ba(C9H5O3)(H2O)(2)](2)center dot 2(C9H5O3)} are in polymeric form and the coordination number of metals are eight. According to the spectroscopic analysis, these three structures are thought to be in isostructure form. It has been determined that in the unit cell in the structure 3 whose single crystal structure has been resolved, aqua and coumarilate ligands of two metal cations are connected to each other in the bridge position and coordination is ensured with aqua and bidentate anionic coumarilate ligands located in the terminal position. At the end of thermal decomposition, it was determined that relevant metal oxide residues remained in all structures and this situation was defined by powder XRD. (C) 2021 Published by Elsevier B.V.Öğe Novel mixed ligand complexes of Co(II), Ni(II), Cu(II), and Zn(II) with 1,10-phenanthroline and acesulfame. Synthesis, structural analysis and hydrogen adsorption study(Pergamon-Elsevier Science Ltd, 2021) Sahin, Zarife Sibel; Demir, Mehmet; Yildirim, Tugrul; Yurdakul, Omer; Ali Kose, DursunFour novel metal organic framework (MOF) structures containing acesulfame (ace) and 1,10-phenanthroline (phen) ligands of Co2+, Ni2+, Cu2+ and Zn2+ metal cations were synthesized. The crystal structure analysis of three compounds (1, 2, and 3) was also performed. The structural formula for complex 4 is proposed based on spectroscopic and thermal analysis data. It has been determined that structures 1, 2, and 4 are in a distorted octahedral geometry. It has been suggested that the charge balance of the coordination sphere with 2+ is provided by two monoanionic ace ligands located outside the coordination sphere as counter-ion. In structure 3, there are two Cu-II metal cations, two phen ligands coordinated as bidentate to each metal cation and ace ligand that provides monoanionic-monodentate coordination. The Cu2+ cation has distorted bipyramidal geometry. The maximum hydrogen gas adsorption has been found 1.4575 mL/g (0.046 wt%) for the Ni complex. (C) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.Öğe Novel monoanionic diphenate-nicotinamide/N,N-diethylnicotinamide complexes of NiII, ZnII. Synthesis, structural investigations and hydrogen adsorption study(Elsevier, 2020) Yurdakul, Omer; Sahin, Zarife Sibel; Kose, Dursun Ali; Sahin, Onur; Akkurt, Fatih[No abstract available]Öğe Novel silver(I) complexes bearing mefenamic acid and pyridine derivatives: Synthesis, chemical characterization and in vitro anticancer evaluation(Elsevier Science Sa, 2019) Altay, Ahmet; Caglar, Sema; Caglar, Bulent; Sahin, Zarife SibelTwo Ag(I) complexes [Ag-2(mu-mef)(2)(2-pymet)(2)]1, [Ag-2(mu-mef)(2)(2-Pyet)(2)](2) containing mefenamic acid, 2-pyridinemethanol and 2-pyridineethanol were synthesized and characterized by using SCXRD, FT-IR, elemental and thermal analysis techniques. The complex 1 was synthesized as a single crystal whereas the complex 2 was obtained as a microcrystalline powder. The complex 1 consists of binuclear structure. The argentophilic interaction occurs among silver(I) ions due to the short Ag center dot center dot center dot Ag distance (2.8710(10) angstrom). Two Ag(I) centers are connected by carboxylato oxygen-bridge to form the binuclear metal core. The FT-IR spectra and thermal analysis studies confirmed that both complexes exhibited similar structures. In vitro antiproliferative activity of both complexes were evaluated against MCF-7, HT-29 and HepG2 cancer cell lines. The apoptotic effects and intracellular ROS generation from both complexes were investigated in MCF-7 cell line by flow cytometry analysis. The XTT and LDH assays revealed that both complexes showed strong antiproliferative activity with higher selectivity towards cancer cells compared to the normal cells. In addition, Annexin V/propidium iodide assay exhibited that apoptotic cell number was increased in MCF-7 cells with increasing concentrations of Ag(I) complexes. Furthermore, both complexes induced the ROS generation considerably in MCF-7 cells suggesting the possible pro-oxidant activity of the novel synthesized Ag(I) complexes. Taken together, these findings provide a notable support for potential utility of Ag(I) complexes as novel anticancer agents against numerous kind of carcinogenesis.Öğe Synthesis and catalytic applications of Ru and Ir complexes containing N,O-chelating ligand(Elsevier Science Sa, 2020) Pakyapan, Bilge; Kavukcu, Serdar Batikan; Sahin, Zarife Sibel; Turkmen, HayatiA series of monometallic complexes (Ru1-3, Ir-1(-3)) which have N,O-chelating ligand (pyrazine-2carboxylate (1), pyridine-2-carboxylate (2), quinoline carboxylate(3) and bimetallic complexes (Ru-4,Ru-5, Ir-4(,5)) bridged by pyrazine-2,3- dicarboxylate (4) and imidazole-4,5-dicarboxylate(5) were synthesized and characterized by H-1-, C-13 NMR, FT-IR, and elemental analysis. The crystal structure of Ir-2 was determined by X-ray crystallography. The complexes (Ru1-5, Ir1-5) were applied to investigate the electronic and steric effect of ligand in their catalytic activities in transfer hydrogenation and alpha(alpha)-alkylation reaction of ketones with alcohols. The activities of iridium complexes (Ir1-5) were much more efficient than ruthenium complexes (Ru1-5). The highest activity for both reactions was observed for the complex (Ir2 ) with pyridine-2-carboxylate. The Ir hydride species was monitored for both reactions. (C) 2020 Elsevier B.V. All rights reserved.Öğe Synthesis, Characterization and Theoretical Calculations of Schiff Base Containing Thiophene Ring System(Gazi Univ, 2017) Balaban Gunduzalp, Ayla; Colak, Naki; Altiner, Saliha; Sahin, Zarife SibelSchiff base titled as 2-[(2-methoxybenzylidene)amino]-6-methyl-4,5,6,7-tetrahydrobenzo [b]thiophene-3-carbonitrile was obtained by condensation of amine with 2-methoxybenzaldehyde. Imine compound was characterized by using elemental analysis, FT-IR (fourier transform infrared), NMR (nuclear magnetic resonance)-APT (attached proton test) techniques and X-ray diffraction analysis. X-ray studies reveal that singly crystals were obtained in triclinic system. The optimized structure, chemical shifts (H-1 and C-13-NMR) and geometrical parameters (bond lenghts and angles) of Schiff base were obtained by DFT (densital functional theory) with B3LYP (Becke's three parameter hybrid functional combined with the Lee-Yang-Parr correlation functional) using 6-311+G(2d,p) level of theory in Gaussian 09W software. The FMOs (frontier molecular orbitals) levels were also determined by this quantum set.Öğe Synthesis, characterization, and Hirshfeld surface analysis of coordination compounds composed of two different aminopyridines, isothiocyanate ligand molecules, and two different transition metal atoms(Tubitak Scientific & Technological Research Council Turkey, 2024) Sahin, Zarife Sibel; Kartal, ZekiIn this article, we describe the successful synthesis of three coordination compounds formed by the ligands 3-aminopyridine, 4-aminopyridine, and isothiocyanate ion with copper atoms and 4-aminopyridine and isothiocyanate ion with cadmium atoms, and their structural characterizations. The crystal structures of the compounds were determined by single crystal X-ray diffraction. According to that technique, the open formulae of these compounds are [Cu(3-aminopyridine)2(NCS)2] (1), [Cu(4-aminopyridine)3(NCS)2] (2), and [Cd(4-aminopyridine)2(NCS)Cl] (3). In addition, the suitability of the structures of the compounds was characterized by elemental analysis, thermal analysis, and Fourier transform infrared spectroscopy. The single crystal X-ray diffraction analyses of these coordination compounds showed that the first of these coordination compounds had a 1D crystal structure and the other two had a 3D crystal structure. N-H center dot center dot center dot S, N-H center dot center dot center dot N, N-H center dot center dot center dot Cl, N-H center dot center dot center dot pi, and C-H center dot center dot center dot pi bonds and their combinations were effective in the formation of the crystal structures of the said coordination compounds. The metal atoms [Cu(II), Cu(II), and Cd(II)] in these coordination compounds were surrounded by various ligand molecules in a square planar, square pyramidal, and octahedral arrangement, respectively. In order to investigate some chemical and structural properties of these coordination compounds, theoretical calculations were performed with the software package Gaussian 03. The highest occupied molecular orbital (HOMO), lowest occupied molecular orbital (LUMO), and natural bond orbital (NBO) values of the coordination compounds were used in these calculations. When the energy gap value between the HOMO and LUMO states of the compounds was examined, it was predicted that compound 3 may have lower kinetic stability, higher chemical activity, and lower semiconductor properties than all the other compounds. According to the Hirshfeld surface analysis of the compounds, C center dot center dot center dot H, S center dot center dot center dot H, H center dot center dot center dot H, and N center dot center dot center dot H interactions are generally seen in the crystal structures of all compounds. In addition, Cd center dot center dot center dot Cl, Cd center dot center dot center dot S, H center dot center dot center dot Cl, and Cl center dot center dot center dot Cl interactions also occur in compound 3 .Öğe Synthesis, Characterization, Spectral Analysis and Molecular Simulation Studies of Compounds Formed by 2-mercaptopyridine and 1,4-dioxane Ligands with Some Metal (II) Chlorides(Gazi Univ, 2024) Kartal, Zeki; Sahin, Zarife SibelIn this investigation, two novel coordination compounds in crystalline form were synthesized utilizing chemical substances including 2-mercaptopyridine (2MP), 1,4-dioxane (pD), nickel(II) chloride (NiCl2), and cadmium(II) chloride (CdCl2), followed by an exploration of their structural properties through various experimental techniques. In addition, molecular modelling studies were carried out with B3LYP/LanL2DZ level using Gaussian 03 program. HOMO and LUMO orbitals, NBO studies were obtained by computation. The results from both experimental and optimized structural data were consistent. In particular, the vibration frequencies obtained experimentally of these compounds and the vibration frequencies theoretically calculated with B3LYP/LanL2DZ are substantially compatible with each other.Öğe Synthesis, molecular structure, spectroscopic analysis, thermodynamic parameters and molecular modeling studies of (2-methoxyphenyl)oxalate(Elsevier, 2015) Sahin, Zarife Sibel; Kantar, Gunay Kaya; Sasmaz, Selami; Buyukgungor, OrhanThe aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of a new (2-methoxyphenyl)oxalate compound and to compare predictions made from theory with experimental observations. The title compound, (2-methoxyphenyl)oxalate, (I), (C16H14O6), has been synthesized. The compound has been characterized by elemental analysis, IR, H-1 NMR, C-13 NMR spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies, H-1 and C-13 NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). The calculated results show that the predicted geometry can well reproduce structural parameters. In addition, global chemical reactivity descriptors, molecular electrostatic potential map (MEP), frontier molecular orbitals (FMOs), Mulliken population method and natural population analysis (NPA) and thermodynamic properties have also been studied. The energetic behavior of title compound has been examined in solvent media using polarizable continuum model (PCM). (c) 2015 Elsevier B.V. All rights reserved,Öğe Synthesis, spectral analysis, structural elucidation and quantum chemical studies of (E)-methyl-4-[(2-phenylhydrazono) methyl]benzoate(Pergamon-Elsevier Science Ltd, 2015) Sahin, Zarife Sibel; Senoz, Hulya; Tezcan, Habibe; Buyukgungor, OrhanThe title compound, (E)-methyl-4-[(2-phenylhydrazono)methyl]benzoate, (I), (C15H14N2O2), has been synthesized by condensation reaction of methyl-4-formylbenzoate and phenylhydrazine. The compound has been characterized by elemental analysis, IR, H-1 NMR, C-13 NMR, UV-Vis spectroscopies and single crystal X-ray diffraction techniques. Optimized molecular structure, harmonic vibrational frequencies, H-1 and C-13 NMR chemical shifts have been investigated by B3LYP/6-31G(d,p) method using density functional theory (DFT). Global chemical reactivity descriptors, natural population analysis (NPA), thermodynamic and non-linear optical (NLO) properties have also been studied. The energetic behavior of the compound has been examined in solvent media using the integral equation formalism polarizable continuum model (IEF-PCM). (C) 2015 Elsevier B.V. All rights reserved.
