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    Experimental and ab initio computational studies on N-(4-nitrobenzoyl)-N?-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea
    (Int Union Crystallography, 2011) Arslan, N. Burcu; Kazak, Canan; Aydin, Fatma
    [Anstract Not Available]
  • Küçük Resim
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    Experimental and theoretical investigation of N-(4-Nitrobenzoyl)-S-(2-hydroxyethyl)-carbamodithioate
    (Taylor and Francis Ltd., 2021) Arslan, N. Burcu; Aydın, Fatma; Kazak, Canan
    The title molecule, N-(4-Nitrobenzoyl)-S-(2-hydroxyethyl)-carbamodithioate, (C10H10N2O4S2), was synthesized and its structure verified by single crystal X-ray diffraction and FT-IR, H-1-NMR, C-13-NMR spectroscopic techniques. The molecular geometry and vibrational frequencies of the title compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-311 G(d,p) basis set, and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters. A detailed vibrational spectral analysis has been carried out and assignments of observed fundamental bands have been proposed on basis of peak positions. The scaled theoretical frequencies show very good agreement with experimental values. Besides, a molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs) analysis and thermodynamic properties of the title compound were investigated by theoretical calculations.
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    Öğe
    Experimental and theoretical investigation of N-(4-nitrobenzoyl)-S-(cyclohexyl)-dithiocarbamate, N-(4-nitrobenzoyl)-S-benzyldithiocarbamate
    (Elsevier Science Bv, 2018) Arslan, N. Burcu; Kazak, Canan; Aydin, Fatma
    Two new dithiocarbamate molecules were synthesized and characterized by H-1 NMR, C-13 NMR, IR, and structural X-ray diffraction techniques. The molecular geometry, vibrational frequencies of the title compounds in the ground state have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods with 6-31G(d) basis set, also gauge-independent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the title compound (I) have been calculated by the same methods and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters. A detailed vibrational spectral analysis has been carried out and assignments of observed fundamental bands have been proposed on basis of peak positions. The scaled theoretical frequencies showed very good agreement with experimental values. In addition, the computed H-1 and C-13 NMR chemical shift values are in line with experimental data. To determine conformational flexibility, the molecular energy profile of the title compounds were obtained in respect of the selected torsion angle, which were varied from -180 degrees to +180 degrees in steps of 10 degrees. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP)analysis and thermodynamic properties were investigated by theoretical calculations. (C) 2017 Elsevier B.V. All rights reserved.
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    Öğe
    N-(4-Nitrobenzoyl)-N?-(1,5-dimethyl-3-oxo-2-phenyl-1H-3(2H)-pyrazolyl)-thiourea hydrate: Synthesis, spectroscopic characterization, X-ray structure and DFT studies
    (Pergamon-Elsevier Science Ltd, 2012) Arslan, N. Burcu; Kazak, Canan; Aydin, Fatma
    The title molecule (C19H17N5O4S center dot H2O) was synthesized and characterized by IR-NMR spectroscopy. MS and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies and gaugeindependent atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DM method with 6-31G(d) basis set, and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies and H-1 and C-13 NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained with respect to the selected torsion angle, which was varied from -180 degrees to +180 degrees in steps of 10 degrees. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the compound were investigated by theoretical calculations. (C) 2011 Elsevier B.V. All rights reserved.
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    Öğe
    Synthesis and structural X-ray analysis of 1,1?-(naphthalene-1,8-diyl)-3,3?-dibenzoyl-bisthiourea and its use as anion-binding receptor
    (Tubitak Scientific & Technological Research Council Turkey, 2012) Aydin, Fatma; Tunoglu, Nazan; Aykac, Dogan; Arslan, Nahide Burcu; Kazak, Canan
    A novel artificial receptor, 1,1'-(naphthalene-1,8-diyl)-3,3'-dibenzoyl-bisthiourea, based on a 1,8-naphthalene skeleton bearing bisthiourea groups was prepared and characterized by IR and H-1-NMR, C-13-NMR, and MS spectroscopic techniques. The compound proved to be an efficient and selective naked-eye detector for the fluoride, cyanide, and hydroxide ions in DMSO. The crystal structure of the title compound was examined by using X-ray crystallographic techniques and found to be crystallized in the monoclinic space group P - 1 with the unit cell parameters: a = 8.1556(8) angstrom, b = 12.0127(11) angstrom, c = 13.2081(11) angstrom, alpha = 109.510(7)degrees, beta = 95.390(7)degrees, gamma = 103.660(7)degrees, Z = 2. The intramolecular N-H center dot center dot center dot O hydrogen bonding interactions between the N-H and the oxygen atom of C=O groups support a 1,1'-(naphthalene-1,8-diyl)3,3'-dibenzoyl-bisthiourea framework. Moreover, the combinations of N-H center dot center dot center dot S bonds produce R-2(2) (8) rings.
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    Öğe
    Synthesis and structural X-ray analysis of 1,1’-(naphthalene-1,8-diyl)-3,3’-dibenzoyl-bisthiourea and its use as anion-binding receptor
    (2012) Aydın, Fatma; Tunoğlu, Nazan; Aykaç, Doğan; Arslan, Nahide Burcu; Kazak, Canan
    A novel artificial receptor, 1,1’-(naphthalene-1,8-diyl)-3,3’-dibenzoyl-bisthiourea, based on a 1,8-naphthalene skeleton bearing bisthiourea groups was prepared and characterized by IR and $^1H-NMR, ^13C-NMR$, and MS spectroscopic techniques. The compound proved to be an efficient and selective naked-eye detector for the fluoride, cyanide, and hydroxide ions in DMSO. The crystal structure of the title compound was examined by using X-ray crystallographic techniques and found to be crystallized in the monoclinic space group P − 1 with the unit cell parameters: a = 8.1556(8) $\\AA$, b = 12.0127(11) $\\AA$, c = 13.2081(11) $\\AA$, α = 109.510(7) ◦ , β = 95.390(7)◦, γ = 103.660(7)◦ , Z = 2. The intramolecular N-H· · ·O hydrogen bondinginteractions between the N-H and the oxygen atom of C=O groups support a 1,1’-(naphthalene-1,8-diyl)- 3,3’-dibenzoyl-bisthiourea framework. Moreover, the combinations of N—H· · ·S bonds produce $R^2_2$ (8)rings.
  • [ X ]
    Öğe
    Synthesis, spectroscopic and structural characterisation of two p-nitrobenzamide compounds: experimental and DFT study
    (Taylor & Francis Ltd, 2015) Arslan, N. Burcu; Kazak, Canan; Aydin, Fatma
    The title molecules, N-(1,5-dimethyl-3-oxo-2-phenyl-1H-3-(2H)-pyrazolyl)4-nitrobenzamide (C18H16N4O4 center dot H2O) (I) and 2,2-dimethyl-3-(4-nitrobenzoyl)-5-(phenylamino)-2,3-dihydro-1,3,4-thiyadiazole (C17H16N4O3S) (II), were prepared and characterised by H-1 NMR, C-13 NMR, infrared spectroscopy (IR) and structural X-ray diffraction (XRD) techniques. The molecular geometries, vibrational frequencies of the title compounds in the ground state have been calculated by using the density functional theory (DFT) method with 6-31G(d) basis set, and compared with the experimental data. The calculated results showed that the optimised geometries from the DFT method agree with the X-ray structures well for both compounds. Theoretical calculations of harmonic vibration frequencies are in good agreement with experimental results. To determine conformational flexibility, the molecular energy profiles of the title compounds were obtained. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis and thermodynamic properties of the title compounds were investigated by theoretical calculations.