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Öğe A Schiff base colorimetric probe for real-time naked-eye detection of biologically important fluoride and cyanide ions: Single crystal, experimental, theoretical, biological and antioxidant studies(Elsevier, 2020) Unver, Huseyin; Boyacioglu, Bahadir; Demir, Neslihan; Zeyrek, Celal Tugrul; Yıldız, MustafaThe synthesis and characterization of a Schiff base (E)-2-((3,5-bis(trifluoromethyl)phenylimino)methyl)4-methylphenol from the reaction of 2-hydroxy-5-methylbenzaldehyde with 3,5-bis(trifluoromethyl) aniline has been studied using X-ray single-crystal techniques and compared to the results from theoretical calculations using density functional theory (DFT). We have investigated the antimicrobial activities of the title compound for their minimum inhibitory concentration (MIC). We have also examined the interactions with DNA by using the UV-Visible and agarose gel electrophoresis methods. It is shown that the title compound interacts with CT-DNA via electrostatic binding. The antioxidant activity of the title compound was measured by using the DPPH method. It is furthermore shown that it indicates lower antioxidant activity than butylated hydroxytoluene (BHT). It is also found that activity remained constant with increasing compound concentration. We have also investigated the colorimetric response of the title compound in dimethyl sulfoxide (DMSO) to the addition of an equivalent amount of anions (F-, Br-, I-, CN-, SCN-, ClO4-, HSO4-, AcO-, H2PO4 and OH-). In this context, while the addition of Fand CN anions into the solution containing the title compound resulted in a significant colour change, the addition of Br-, I-, SCN-, ClO4-, HSO4-, AcO-, H2PO4 and OH anions resulted in no colour change. In the presence of these anion solutions, only Fand CN solutions underwent impressive colour change detectable with the naked eye from colourless to orange-red and purple, and orange and blue-violet in both daylight and UV light, respectively. The most discernible colour change in the Schiff base was caused by Fand CN-, which demonstrated that the Schiff base could be used to selectively detect Fand CN-. Also, various sensor applications of Schiff base were investigated. For this, the alumina oxide sheet and filter paper impregnated with the title compound were used. (C) 2020 Elsevier B.V. All rights reserved.Öğe Colorimetric chemical sensing properties of 3-amino-4-hydroxybenzene- sulfonic acid-based Schiff bases containing electron donor-acceptor groups(Elsevier, 2023) Yildiz, Elif Akhuseyin; Pepe, Yasemin; Erdener, Digdem; Karatay, Ahmet; Boyacioglu, Bahadir; Unver, Huseyin; Yapar, GonulA new series of aminobenzene sulfonic acid-based Schiff bases (1-3) were synthesized from the reaction of 3-amino-4-hydroxybenzenesulfonic acid with 5-methyl, 5-nitro and 5-bromo-salicylaldehyde. The colorimetric and UV-Vis spectroscopic responses of compounds in DMSO to addition of equivalent number of anions (F-, Br-, I-, CN-, SCN-, ClO4-, HSO4-, AcO-, H2PO4-, N3- and OH-) were investigated. Additionally, biological activities of the compounds; antimicrobial and DNA binding properties, were investigated. A DPPH (2,2-diphenyl-1-picryl-hydrazyl-hydrate) free radical method was used to measure antioxidant activity, and 4-hydroxy-3-(2-hydroxy-5-methylbenzylideneamino)benzene sulfonic acid (1) displayed greater antioxidant activity than butylated hydroxytoluene (BHT). Studied compounds demonstrated emission properties over a wide range of visible spectrum, and compound 4-hydroxy-3-(2-hydroxy-5-nitrobenzylideneamino)benzenesulfonic acid (2) has hyp-sochromic shift by incorporating NO2 in comparison with other compounds. Femtosecond transient absorption spectroscopy measurements showed that compounds 4-hydroxy-3-(2-hydroxy-5-nitrobenzylideneamino)benze-nesulfonic acid (2) and 3-(5-bromo-2-hydroxybenzylideneamino)-4-hydroxybenzenesulfonic acid (3), incorpo-rated nitro and bromine groups and possessing electron accepting features have fast triplet transition. This study provides a novel design strategy for biological activity and colorimetric probing features of aminobenzene sul-fonic acid-based Schiff bases.Öğe Colorimetric probe and optical behaviours of new azomethine derivatives of sulfonamide(Elsevier, 2022) Tekin, Sezen; Karatay, Ahmet; Erdener, Digdem; Yildiz, Elif Akhuseyin; Boyacioglu, Bahadir; Unver, Huseyin; Yıldız, MustafaSyntheses, colorimetric anion probe properties, density functional theory (DFT) studies, and optical properties of the Schiffbases; 4-fluoro-N-(2-hydroxy-5-methylbenzylidene) benzenesulfonamide (1), 4fluoro-N-(2-hydroxy-5-nitrobenzylidene)benzenesulfonamide (2) and 4-fluoro-N-[(2-hydroxynaphthalen1-yl)methylene]benzenesulfonamide (3) were reported. The structure of the compounds was elucidated using MS, FTIR, and UV-visible spectroscopic techniques. Their structures were examined by theoretical calculations using density functional theory (DFT). The colorimetric response of the Schiffbase receptors in DMSO was investigated before and after the addition of an equivalent amount of each anion to evaluate the anion recognition properties. The ultrafast transient absorption spectroscopy measurements were performed to investigate the energy transfer dynamics and decay kinetics of the compounds 1-3. The fluorescence and wavelength-dependent pump-probe measurements of the compounds showed that the excited state lifetime of compound 2 is shorter than compounds 1 and 3. The fluorescence properties of compounds 1-3 were compatible with the pump-probe spectroscopy measurements. The compounds with longer ESA lifetimes showed higher fluorescence. (c) 2021 Published by Elsevier B.V.Öğe Colorimetric probing and fluorescent chemosensor features of functionalized sulphonamide-azomethine derivatives(Elsevier Science Sa, 2022) Yildiz, Elif Akhuseyin; Erdener, Digdem; Tekin, Sezen; Karatay, Ahmet; Boyacioglu, Bahadir; Unver, Huseyin; Yıldız, MustafaIn this work, we have experimentally synthesized bromosulfonamide-based azomethine compounds through the reaction of 4-bromobenzenesulfonamide with 2-hydroxy-5-iodobenzaldehyde, 2-hydroxy-5-nitrobenzaldehyde, and 2-hydroxy-l-naphthaldehyde. We have also characterized the molecular structure of the investigated compounds with MS, H-1 NMR, FTIR and UV-vis spectra. Theoretically, using DFT and TD-DFT methods, we computed frontier molecular orbitals (FMOs) energies and UV-vis spectra as well. We have also obtained the electron localization function (ELF) maps to identify electrophilic substitution sites in the molecules and density of states (DOS) diagrams to show the composition of the fragment orbitals that contribute to the molecular orbitals. We have investigated steady-state absorption, emission features, and excited state dynamics to better understand the photophysical process of bromosulfonamide-based azomethines. It has been demonstrated that by adding a naphthalene unit, the absorption properties of azomethine into two branches. Besides, azomethine, including heavy iodo atoms, presents a slight decrement in the fluorescence intensity. According to thorough calculations of charge transfer dynamics using femtosecond transient absorption spectra, the bromosulfonamidebased azomethines with iodo atoms and incorporating naphthalene units exhibit an intersystem crossing mechanism following photoexcitation. The colorimetric response of the compounds in DMSO to the addition of the equivalent amount of anions (F- , Br- , I-, CN-, SCN-, ClO4-, HSO4-, AcO-, H2PO4- , N-3(-) and OH-) was investigated. In this regard, while the addition of F- ,CN- ,AcO- , H2PO4- and OH(- )anions into the solution containing the compounds resulted in a significant color change, the addition of Br-, I-, SCN-, ClO4- HSO4- and N-3 anions resulted in no color change.Öğe Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1 H-pyrazole-3-carboxylic acid(Pergamon-Elsevier Science Ltd, 2014) Alasalvar, Can; Soylu, Mustafa Serkan; Unver, Huseyin; Iskeleli, Nazan Ocak; Yıldız, Mustafa; Ciftci, Murat; Banoglu, ErdenThe title compound, 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid, has been characterized by using elemental analysis, MS, FT-IR, H-1 NMR and C-13 NMR spectroscopic, and crystallographic techniques. The title compound crystallizes in the triclinic space group P-1 with a = 9.612(1), b= 9.894(1), c = 17.380(1)angstrom, alpha = 90.213(5)degrees, beta= 104.99(1)degrees, gamma = 111.072(5)degrees, V= 1481.3(2) angstrom(3) and D-x= 1.483 g cm(-3) respectively. The structure of the compound has also been examined by using quantum chemical methods. The molecular geometry and vibrational frequencies of monomeric and dimeric form of the title compound in the ground state have been calculated by using the B3LYP/6-31G(d,p) level of the theory. The calculated results show that the optimized geometry and the theoretical vibration frequencies of the dimeric form are good agreement with experimental data. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map, thermodynamic properties of the title compound were performed at B3LYP/6-31G(d,p) level of theory. (C) 2014 Elsevier B.V. All rights reserved.Öğe DFT calculation, biological activity, anion sensing studies and crystal structure of (E)-4-chloro-2-[(pyridin-2-ylimino)-methyl]phenol(Serbian Chemical Soc, 2018) Yildirim, Nuray; Demir, Neslihan; Alpaslan, Gokhan; Boyacioglu, Bahadir; Yıldız, Mustafa; Unver, Huseyin(E)-4-Chloro-2-[(pyridin-2-ylimino)methyl]phenol was synthesized in the reaction of 2-aminopyridine with 5-chlorosalicylaldehyde. The structure of compound was investigated by FTIR, UV-Vis, 1H-NMR, C-13-NMR and X-ray data. In addition, characterization of the compound was realized using theoretical quantum mechanical calculations and experimental spectroscopic methods. The molecular structure of the compound was confirmed using X-ray single-crystal data, NMR, FTIR and UV-Vis, which were in good agreement with the structure predicted by the theoretical calculations using the density functional theory (DFT). Moreover, the antimicrobial activity of the compound was investigated against some bacteria and yeast cultures by the broth microdilution test. UV-Vis spectroscopy studies of the interactions between the Schiff base and calf thymus DNA (CT-DNA) showed that the compound interacts with CT-DNA via electrostatic binding. The colorimetric response of the compound receptors was investigated before and after the addition of an equivalent amount of each anion to evaluate anion recognition properties.Öğe Experimental and theoretical characterization of the 2-(4-bromobenzyl)-5-ethylsulphonyl-1,3-benzoxazole(Elsevier, 2015) Zeyrek, Celal Tugrul; Unver, Huseyin; Arpaci, Ozlem Temiz; Polat, Kamran; Iskeleli, Nazan Ocak; Yıldız, MustafaSynthesis, crystal structure, Fourier transform infrared spectroscopy (FT-IR) and quantum mechanical studies of the 2-(4-bromobenzyl)-5-ethylsulphonyl-1,3-benzoxazole (C16H14NO3SBr) have been reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock (HF) and density functional theory (DFT) with the functional B3LYP and B1B95 using the 6-311++G(d,p) basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP), natural bond orbital (NBO), nonlinear optical (NLO) effects and thermodynamic properties of the compound have been investigated by using DFT. The potential energy surface (PES) scans about four important torsion angles are performed by using B3LYP/6-311++G(d,p) level of theoretical approximation for the compound. The experimental (FT-IR) and calculated vibrational frequencies (using DFT) of the title compound have been compared. The total molecular dipole moment (mu), linear polarisability (alpha), and the first-order hyperpolarisability (beta) were predicted by using DFT with different basis sets 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) for investigating the effects of basis sets on the NLO properties. Our computational results yield that beta(tot) for the title compound is greater than those of urea. The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K. (C) 2014 Elsevier B.V. All rights reserved.Öğe Experimental, DFT Calculation, Biological Activity, Anion Sensing Application Studies and Crystal Structure of (E)-4-[(pyridin-3-ylimino)methyl]benzene-1,3-diol(Springer/Plenum Publishers, 2018) Unver, Huseyin; Boyacioglu, Bahadir; Zeyrek, Celal Tugrul; Yolal, Devrim; Yıldız, Mustafa; Yildirim, Nuray; Demir, NeslihanCrystallographic and spectroscopic studies of (E)-4-[(pyridin-3-ylimino)methyl]benzene-1,3-diol have been performed. Optimized molecular structure, conformational analysis, theoretical vibrational band assignments, nonlinear optical effects, UV-Vis, properties have also been investigated by using density functional theory with the functional B3LYP using the 6-311++G(d,p) basis set. The antimicrobial activities of the compound were investigated for its minimum inhibitory concentration. The colorimetric response of the Schiff base receptors was investigated before and after the addition of an equivalent amount of each anion to evaluate anion recognition properties. A new Schiff base was prepared and characterized. Experimental and theoretical studies on a new Schiff base have been reported. The tautomeric stability of the compound was investigated by experimental and theoretical (DFT). The nonlinear optical (NLO) effects of the compound was predicted using DFT. The antimicrobial activity and anion-sensor properties of the compound were examined. [GRAPHICS] .Öğe Exploring Charge Transfer Mechanisms in Schiff Base-Modified N-Doped GQDs: Insights from DFT and Pump-Probe Spectroscopy for Bioimaging Applications(Wiley-V C H Verlag Gmbh, 2024) Hance, Saadet; Erdener, Digdem; Ozturk, Berfin Ilayda; Yildiz, Elif Akhuseyin; Karatay, Ahmet; Boyacioglu, Bahadir; Unver, HuseyinIn recent developments, graphene quantum dots (GQDs) have emerged as valuable tools for imaging and biosensing. Various modifications on the GQDs with any desired functionality and attachment of organic molecules and/or nanostructures allow tuning their photophysical properties as well as charge transfer dynamics for bioimaging applications. This study focuses on synthesizing and characterizing of polyethyleneimine-functionalized nitrogen-doped GQDs (NC1), Schiff base- functionalized nitrogen-doped GQDs (NC2), and silver nanocomposites of these Schiff base-functionalized nitrogen-doped GQDs (NC3). We explore their absorption and emission properties to understand their interactions in the ground state. Furthermore, ultrafast transient absorption spectroscopy measurements reveal that the presence of NC3 shortens the excited state lifetime of NC1 due to charge transfer, resulting in reduced fluorescence intensity. Both experimental and DFT results suggest the potential of NC3 for bioimaging and sensing applications, making them promising candidates for phototheranostic purposes.Öğe Naked-eye colorimetric anion probing and fluorescent switching features of conjugated Schiff Bases derived from 4-(Trifluoromethyl) benzenesulfonamide(Elsevier, 2022) Yildiz, Elif Akhuseyin; Tekin, Sezen; Erdener, Digdem; Karatay, Ahmet; Boyacioglu, Bahadir; Unver, Huseyin; Yıldız, MustafaIn this work, synthesis, spectroscopic, density functional theory (DFT) and photophysical studies of the three conjugated benzenesulfonamide Schiff bases were reported. We also calculated the energies of the frontier molecular orbitals (FMOs) and UV-Vis spectra of Schiff bases theoretically using the DFT and TD-DFT methods. Additionally, photophysical properties were investigated by UV-Vis and fluorescence spectroscopy techniques. The ground state interactions show that the absorption band has been separated into two branches and bathochromatically tuned to the visible region, and fluorescence intensity decreased in the case of the Schiff base incorporated naphthalene unit. Furthermore, the charge transfer dynamics of the compounds were analyzed using femtosecond transient absorption spectroscopy measurements proving the triplet-triplet transitions via intersystem crossing mechanism. Based on the ultrafast pump-probe experimental results, as well as decay kinetics of the compounds, the Schiff base with naphthalene unit, showed a fast transition to the triplet state (1.2 ps) as compared to Schiff bases including methyl (4 ps) and chloro (2.7 ps) units. However, upon the addition of various anions, the molecule structure gains anion sensing and fluorescence switching capabilities under daylight and UV light. The obtained experimental results pointed out that the modification of Schiff base molecules with methyl, chlorine and naphthalene units affected its photophysical properties as well as excited-state dynamics significantly.Öğe Spectroscopic Studies and Crystal Structure of (Z)-6-[(2-hydroxyphenylamino)methylene]-2-methoxycyclohexa-2,4-dienone(Springer/Plenum Publishers, 2009) Unver, Huseyin; Yıldız, Mustafa; Kiraz, Askin; Ozgen, OzenThe Schiff base (Z)-6-[(2-hydroxyphenylamino) methylene]-2-methoxycyclohexa-2,4-dienone has been synthesized from the reaction of 2-aminophenol with 2-hydroxy-3-methoxybenzaldehyde. The title compound has been characterized by elemental analysis, FT-IR, H-1-NMR, C-13-NMR and UV-Visible techniques. The structure of the title compound also was determined crystallographically. The crystal structure has been solved by direct methods and refined by full-matrix least squares. The title compound crystallize in the monoclinic space group P2(1)/c with a = 10.438(1), b = 8.851(1), c = 12.746(1) angstrom, beta = 95.72(1)degrees, V = 1171.7(2) angstrom(3), D-x = 1.379 g cm(-3), respectively (R1 = 0.0522 and wR2 = 0.126 for 1442 reflections [I > 2 sigma(1)]).Öğe Spectroscopic Studies and Crystal Structure of Four-Coordinate Manganese(II) Chloride Complex(Taylor & Francis Inc, 2012) Ozay, Hava; Yıldız, Mustafa; Unver, Huseyin; Iskeleli, Nazan OcakHigh-spin new, manganese-(II) L2MnCl2, complex has been synthesized and its structure was elucidated by using elemental analysis, FT-IR, DTA-TG, H-1-NMR, C-13-NMR, and UV-Visible spectroscopic techniques. The structure of the compound has also been examined crystallographically. The title compound crystallizes in the triclinic space group P-1, with unit cell parameters: a = 11.354(1), b = 11.868(1), c = 12.080(1) angstrom, V = 1548.9(1) angstrom(3), D-x = 1.270 g.cm(-3), and Z = 2, respectively. The Mn atom was tetra-coordinated to form a distorted tetrahedral geometry by two oxygen atoms of L-2 and two chloride atoms of MnCl2 center dot 4H(2)O in the complex.Öğe Spectroscopic Studies and Structure of 4-(3-Benzoylthioureido)benzoic Acid(Springer/Plenum Publishers, 2010) Aydin, Fatma; Unver, Huseyin; Aykac, Dogan; Iskeleli, Nazan Ocak4-(3-Benzoylthioureido)benzoic acid has been synthesized from the reaction of 4-aminobenzoic acid with benzoyl isothiocyanate. The title compound has been characterized by elemental analysis, MS, FT-IR, H-1-NMR, C-13-NMR and UV-Visible techniques. The structure of the compound has also been examined crystallographically. The title compound crystallizes in the triclinic space group P-1 with a = 3.969(1), b = 13.039(1), c = 13.504(1) angstrom, alpha = 96.50(1)degrees, beta = 92.25(1)degrees, gamma = 94.94(1), V = 691.0(1) angstrom(3) and D-x = 1.444 g cm(-3), respectively. The crystal structure has been solved by direct methods and refined by full-matrix least squares and found R (1) = 0.031 and wR (2) = 0.081 for 2909 observed reflections [I > 2 sigma(I)].Öğe Synthesis and spectroscopic properties of geminal-bis(tert-butylamino)cyclotriphosphazenes obtained by the reaction of Spiro and ansa phenoxycyclotriphosphazenes with the tert-butylamine and the crystal structure of 4,4?-bis(tert-butylamino)-2,6?,6?,10-tetrachloro-4?,4?,6?,6?-tetrahydrospyro[12H-dibenzo[d,g]- (1,3,2]dioxaphosphocin-6,2??5-[1,3,5,2,4,6]-triazaphosphorine](Serbian Chemical Soc, 2011) Erdener, Digdem; Yıldız, Mustafa; Unver, Huseyin; Iskeleli, Nazan Ocak; Durlu, Tahsin NuriThe condensation reactions of partly substituted spiro and ansa phcnoxycyclotriphosphazenes 1 and 2 with tert-butylamine produce disubstituted geminal-bis(tert-butylamino)phenoxycyclotriphosphazene derivatives (3 and 4). The structures of these compounds were characterized by elemental analysis, and IR, H-1-, C-13-, P-31-NMR and mass spectroscopic techniques. Compound 3 was also examined by X-ray crystallography and found to be crystallized in the monoclinic space group P2(1)/n with the unit cell parameters: a = = 10.842(4), b = 9.375(5), c = 29.104(11) angstrom, beta = 99.25(3), V= 2920(2) angstrom(3), D-x = 1.404 g cm(-3).Öğe Synthesis, Crystal Structure, Anion Sensing Applications and DFT Studies of (E)-2-[(3,5-Bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol(Springer/Plenum Publishers, 2019) Unver, Huseyin; Zeyrek, Celal Tugrul; Boyacioglu, Bahadir; Yıldız, Mustafa; Demir, Neslihan; Elmali, AyhanWe report the synthesis and characterization, colorimetric anion sensors properties, density functional theory (DFT) calculation studies of a Schiff base (E)-2-[(3,5-bis(trifluoromethyl)phenylimino)methyl]-4-chlorophenol. The molecular structure of the title compound was experimentally determined using X-ray single-crystal data and was compared to the structure predicted by theoretical calculations using DFT. The experimental and calculated data (using DFT) of the title compound have been compared. To investigate the tautomeric stability, some properties such as total energy, HOMO and LUMO energies, the chemical hardness (eta), the ionization potential, the electron affinity, the absolute electronegativity (chi), the absolute softness (sigma) of the compound were obtained at B3LYP/6-311++G(d,p) level in the gas phase and solvent phase. The calculated results showed that the enol-imine form of the compound was more favorite than keto-amine form. The colorimetric response of the Schiff base receptors in DMSO was investigated. [GRAPHICS] .Öğe Synthesis, molecular structure, spectroscopic and theoretical studies on E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol(Elsevier, 2015) Zeyrek, Celal Tugrul; Alpaslan, Gokhan; Alyar, Hamit; Yıldız, Mustafa; Dilek, Nefise; Unver, HuseyinSynthesis, crystallographic characterization, spectroscopic (FT-IR) and density functional modelling studies of a new Schiff base E-2-ethoxy-4-[(4-ethoxyphenylimino)methyllphenol C17H19NO3 have been reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree Fock (HF) and density functional theory (DFT), B3LYP and B1B95 functional with the 6-311++G(d,p) basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP), natural bond orbital (HBO), nonlinear optical (NLO) effects and thermodynamic properties of the compound have been investigated by using DFT calculations. The electronic properties of the title compound in solvent media were also examined using the DFT calculations. The potential energy surface (PES) scans about important torsion angles are performed by using B3LYP/6-311++G (d,p) level of theoretical approximation for the compound. The experimental (FT-IR) and calculated vibrational frequencies (using DFf calculations) of the title compound have been compared. The predicted NLO properties of the compound which calculated by the B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets are greater than ones urea. The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K. (C) 2015 Elsevier B.V. All rights reserved.Öğe Synthesis, Quantum Chemical Calculations and Molecular Docking Studies, Biological and Anion Sensor Properties of (E)-4-[(4-ethoxy-phenylimino)methyl]-2-methoxyphenol(Croatian Chemical Soc, 2018) Zeyrek, Celal Tugrul; Unver, Huseyin; Boyacioglu, Bahadir; Demir, Neslihan; Yapar, Gonul; Dal, Hakan; Yıldız, MustafaWe report the synthesis and characterization, biological activity, DNA binding, colorimetric anion sensor properties, computational (HF) and molecular docking studies of a novel Schiff base (E)-4-[(4-ethoxyphenylimino)methyl]-2-methoxyphenol. The molecular structure of the title compound was experimentally determined using spectroscopic data and was compared to the structure predicted by theoretical calculations using density functional theory (DFT). In addition, atomic charges, molecular electrostatic potential (MEP), nonlinear optical (NLO) effects, the potential energy surface (PES) scans about two important torsion angles and thermodynamic properties of the title compound were predicted using DFT. The antimicrobial activity of the compound was investigated for minimum inhibitory concentration. UV-Vis spectroscopy studies of the interactions between the compound and calf thymus DNA (CT-DNA) showed that the compound interacts with CT-DNA via intercalative binding. The colorimetric response of the Schiff base receptors in DMSO was investigated. The most discernable color change in the Schiff base was caused by CN-, which demonstrated that the ligand can be used to selectively detect CN-.Öğe Synthesis, spectral and quantum chemical studies and use of (E)-3-[(3,5-bis(trifluoromethyl)phenylimino)methyl]benzene-1,2-diol and its Ni(II) and Cu(II) complexes as an anion sensor, DNA binding, DNA cleavage, anti-microbial, anti-mutagenic and anti-cancer agent(Elsevier, 2016) Unver, Huseyin; Boyacioglu, Bahadir; Zeyrek, Celal Tugrul; Yıldız, Mustafa; Demir, Neslihan; Yildrim, Nuray; Karaosmanoglu, OguzhanWe report the synthesis of a novel Schiff base (E)-3-[(3,5-bis(trifluoromethyl) phenylimino)methyll benzene-1,2-diol from the reaction of 2,3-dihydroxybenzaldehyde with 3,5-bis(trifluoromethyl)aniline, and its Ni(II) and Cu(II) complexes. The molecular structure of the Schiff base was experimentally determined using X-ray single-crystal data and was compared to the structure predicted by theoretical calculations using density functional theory (DFT), Hartree-Fock (HF) and Moller-Plesset second-order perturbation (MP2). In addition, nonlinear optical (NLO) effects of the compound was predicted using DFT. The antimicrobial activities of the compounds were investigated for their minimum inhibitory concentration. UV-Vis spectroscopy studies of the interactions between the compounds and calf thymus DNA (CT-DNA) showed that the compounds interacts with CT-DNA via intercalative binding. A DNA cleavage study showed that the Cu(II) complex cleaved DNA without any external agents. The compounds inhibited the base pair mutation in the absence of S9 with high inhibition rate. In addition, in vitro cytotoxicity of the Ni(II) complex towards HepG2 cell line was assayed by the MIT method. Also, the colorimetric response of the Schiff base in DMSO to the addition of equivalent amount of anions (F-, Br-, I-, CN-, SCN-, ClO4-, HSO4-,AcO-, H2PO4-, N-3(-) and OH-) was investigated. In this regard, while the addition of F-, CN-, AcO- and OH- anions into the solution containing Schiff base resulted in a significant color change, the addition of Br-, I-, SCN-, ClO4-, HSO4-, H2PO4- and N-3(-) anions resulted in no color change. The most discernable color change in the Schiff base was caused by CN-, which demonstrated that the ligand can be used to selectively detect CN-. (C) 2016 Elsevier B.V. All rights reserved.Öğe Synthesis, Spectral Properties and Structure of New Novel 3,3'-Dibenzoyl-1,1'-(propan-1,3-diyl)-bisthiourea(Springer/Plenum Publishers, 2012) Aydin, Fatma; Aykac, Dogan; Unver, Huseyin; Iskeleli, Nazan OcakA new 3,3'-dibenzoyl-1,1'-propan-1,3-diyl)bisthiourea was synthesized by using benzoylisothiocyanate with 1,3-diaminopropane in aprotic solvent. The structure was determinated by means of FT-IR, H-1-NMR, C-13-NMR and mass spectroscopic techniques. The crystal structure of 3,3'-dibenzoyl-1,1'-(propan-1,3-diyl)bisthiourea has also been examined by using X-ray crystallographic techniques and found to be crystallized in the monoclinic space group P2 (1) /c with the unit cell parameters: a = 5.968(1) , b = 19.471(2) , c = 16.585(2) , beta = 98.32(1)A degrees, V = 1907.0(4) (3), Dx = 1.395 g cm(-3), and Z = 4 respectively.Öğe Synthesis, Spectral Studies, Antimicrobial Activity and Crystal Structures of Phosphaza-Lariat Ethers(Asian Journal Of Chemistry, 2011) Ozay, Hava; Yıldız, Mustafa; Unver, Huseyin; Dulger, BasaranPhosphaza-lariat ethers, which are known as 2,2-[4,4'-(2,2'-oxybis(ethane-2,1-diyl)bis(oxy))dianilino]-4,4,6,6-tetrachlorocyclo-2 lambda(5),4 lambda(5),6 lambda(5-)triphosphazatriene(spiro) (1), 2,2-[4,4'-(2,2'-(ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl))bis(oxy)dianilino]-4,4,6,6-tetrachlorocyclo-2 lambda(5),4 lambda(5),6 lambda(5)-triphosphazatriene(spiro) (2) and 2,2-[4,4'-(2,2'-(ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl))bis(oxy)dianilino]-4,4-bis(tertbutylamino)-6,6-dichlorocyclo-2 lambda(5),4 lambda(5),6 lambda(5)-triphosphazatriene (3) have been synthesized. The structures of the compounds (1, 2 and 3) are characterized by elemental analysis, IR, H-1, C-13, P-31 NMR and mass spectroscopic techniques. The antimicrobial activities of the compounds have been screened in vitro against the organisms. The structures of the compounds 1, 2 and 3 have also been examined by means of cyrstallographically. The compounds 1, 2 and 3 crystallize in the orthorhombic space group Pbca, hexagonal space group P4(3)2(1)2 and tetragonal space group P4(2)/n, respectively. They have unit cell parameters: a = 15.607(1), 10.6723(2) and 26.0308(9), b = 15.667(2), 10.6723(2) and 26.0308(9), c = 19.481(3), 23.3633(6) and 10.6033(4) angstrom, V = 4763.4(1), 2661.03(1) and 7184.8(4) angstrom(3), D-x = 1.570, 3.031 and 1.258 g cm(-3) and Z = 8, 8 and 8, respectively.
