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    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, Erden
    The 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.
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    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, Mustafa
    Synthesis, 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.
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    Spectroscopic Studies and Crystal Structure of 4-(2-Hydroxy-3-Methoxybenzylideneamino)-N-(5-Methylisoxazol-3-yl) Benzenesulfonamide
    (Springer/Plenum Publishers, 2010) Yıldız, Mustafa; Unver, Hueseyin; Erdener, Digdem; Iskeleli, Nazan Ocak
    Schiff base 4-[(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzene-sulfonamidehas been synthesized from the reaction of 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide(sulfamethoxazole) with 2-hydroxy-3-methoxybenzaldehyde. It has been characterized by elemental analysis, MS, IR, H-1 NMR, C-13 NMR, HET-COR and UV-Visible techniques. The structure of it also has been examined crystallographically. For the compound exist as dominant form of enol-imines in both the solid state and the solutions. It crystallizes in the monoclinic space group P2(1)/c with a = 8.2694(7), b = 8.3453( 5), c = 26.260( 2) angstrom, beta = 97.142(7)degrees, V = 1798.1(2) angstrom(3) , D-x = 1.431 g cm(-3), R-1 = 0.0529 and wR(2) = 0.1370 [ I > 2 sigma(I)], respectively.
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    Spectroscopic Studies and Crystal Structure of Four-Coordinate Manganese(II) Chloride Complex
    (Taylor & Francis Inc, 2012) Ozay, Hava; Yıldız, Mustafa; Unver, Huseyin; Iskeleli, Nazan Ocak
    High-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.
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    Spectroscopic Studies and Structure of 4-(3-Benzoylthioureido)benzoic Acid
    (Springer/Plenum Publishers, 2010) Aydin, Fatma; Unver, Huseyin; Aykac, Dogan; Iskeleli, Nazan Ocak
    4-(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)].
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    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 Nuri
    The 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).
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    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 Ocak
    A 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.
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    Synthesis, spectroscopic studies and crystal structure of (E)-2-(2,4-dihydroxybenzylidene)thiosemicarbazone and (E)-2-[(1H-indol-3-yl)methylene]thiosemicarbazone
    (Elsevier, 2009) Yıldız, Mustafa; Unver, Huseyin; Erdener, Digdem; Kiraz, Askin; Iskeleli, Nazan Ocak
    Thiosemicarbazone Schiff bases (1 and 2) derived from 2,4-dihydroxybenzaldehyde, indoline-3-carbaldehyde and thiosemicarbazone have been synthesized and their structures were elucidated by elemental analysis. FT-IR, H-1 NMR, C-13 NMR and UV-visible spectroscopic techniques. The structures of compounds 1 and 2 have also been examined cyrstallographically. The title compounds 1 and 2 crystallize in the monoclinic space group C-2/c and triclinic space group P (1) over bar, with unit cell parameters: a = 21.421 (1) and 7.233(1), b = 4.131(1) and 11.166(1), c = 24.942(2) and 13.648(1) angstrom, V = 1856.1(2) and 1019.5(1) angstrom(3), D-x = 1.512 and 1.422 g cm(-3) and Z = 8 and 4, respectively. (C) 2008 Elsevier B.V. All rights reserved.
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    Synthesis, Spectroscopic Studies and Structure of 2-[(Benzo[d]thiazol-2-ylamino)methyl]phenol
    (Springer/Plenum Publishers, 2010) Yıldız, Mustafa; Ozay, Hava; Unver, Huseyin; Iskeleli, Nazan Ocak; Zengin, D. Mehmet; Durlu, Tahsin Nuri
    Schiff base (E)-2-[(benzo[d]thiazol-2-ylimino)methyl]phenol (1) has been synthesized from the reaction of 2-hydroxy-benzaldehyde with 2-aminobenzothiazole The 2-[(benzo[d]thiazol-2-ylamino)methyl]phenol (2) was prepared reduction of the Schiff base 1 with sodium borohydride The compounds 1 and 2 have been characterized by elemental analysis, FT-IR, H-1-NMR, C-13-NMR and UV-visible spectroscopic techniques The structure of the compound 2 has also been examined crystallographically The compound 2 crystallizes in the monoclinic space group P2/c The unit cell parameters were found as a = 10 017(1), b = 11 725(1), c = 10 341(1) angstrom, V = 1208 1(1) A(3), D-x = 1 409 g cm(-3) and Z = 4 The crystal structure was solved by direct methods and refined by the full-matrix least squares method and found as R-1 = 0 0308 and wR(2) = 0 0818 for 2032 for the observed reflections [1 > 2 sigma(1)]