Yazar "Dege, Necmi" seçeneğine göre listele

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  • Küçük Resim
    Öğe
    3-Hydroxy-1,3-di-p-tolylpropenone
    (Blackwell Munksgaard, 2005) Dege, Necmi; Yıldırım, İsmail; Güldeste, Ayhan; Inaç, Hasan; Koca, İrfan; Kahveci, Nermin; Büyükgüngör, Orhan
    The title molecule, C17H16O2, lies on a crystallographic twofold rotation axis. The dihedral angle between the planes of the two symmetry-related benzene rings is 15.56 (4)degrees. The molecular structure is stabilized by intramolecular O-H...O and C-H...O hydrogen bonds.
  • Küçük Resim
    Öğe
    Aqua(di-2-pyridylamine-kappa 2 N 2,N 2')(pyridine-2,6-dicarboxylato-kappa 3 O 2,N,O 6)zinc monohydrate
    (Wiley-Blackwell, 2011) Durkaya, Figen; Dege, Necmi; Demirtas, Gunes; Ucar, Ibrahim
    In the title compound, [Zn(C7H3NO4)(C10H9N3)(H2O)]center dot H2O, the ZnII atom has a distorted octahedral coordination geometry. One of the water molecules is coordinated with the ZnII ion and this molecule forms an O-H...O interaction with the lattice water molecule. The pyridine-2,6-dicarboxylate ligand is almost planar (r.m.s. deviation = 0.0242 A). In the crystal, C-H...O, C-H...N, O-H...O and N-H...O hydrogen bonds are present.
  • Küçük Resim
    Öğe
    Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(2-methyl-3-nitrophenyl)imino]methyl}phenol
    (INT UNION CRYSTALLOGRAPHY, 2020) Cinar, Emine Berrin; Faizi, Md Serajul Haque; Yagci, Nermin Kahveci; Dogan, Onur Erman; Aydin, Alev Sema; Agar, Erbil; Dege, Necmi
    The title compound, C15H14N2O3, was prepared by condensation of 2-hydroxy-5-methyl-benzaldehyde and 2-methyl-3-nitro-phenylamine in ethanol. The configuration of the C=N bond is E. An intramolecular O-H center dot center dot center dot N hydrogen bond is present, forming an S(6) ring motif and inducing the phenol ring and the Schiff base to be nearly coplanar [C- C-N-C torsion angle of 178.53 (13)degrees]. In the crystal, molecules are linked by C-H center dot center dot center dot O interactions, forming chains along the b-axis direction. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H center dot center dot center dot H (37.2%), C center dot center dot center dot H (30.7%) and O center dot center dot center dot H (24.9%) interactions. The gas phase density functional theory (DFT) optimized structure at the B3LYP/ 6-311 G(d,p) level is compared to the experimentally determined molecular structure in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap.
  • Küçük Resim
    Öğe
    Crystal structure, Hirshfeld surface analysis and DFT studies of (E)-4-methyl-2-{[(4-methylphenyl)-imino]methyl}phenol
    (INT UNION CRYSTALLOGRAPHY, 2020) Yagci, Nermin Kahveci; Faizi, Md Serajul Haque; Aydin, Alev Sema; Dege, Necmi; Dogan, Onur Erman; Agar, Erbil; Mashrai, Ashraf
    In the title compound, C15H15NO, the configuration of the C=N bond of the Schiff base is E, and an intramolecular O-H center dot center dot center dot N hydrogen bond is observed, forming an intramolecular S(6) ring motif. The phenol ring is inclined by 45.73 (2)degrees from the plane of the aniline ring. In the crystal, molecules are linked along the b axis by O-H center dot center dot center dot N and C-H center dot center dot center dot O hydrogen bonds, forming polymeric chains. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the packing arrangement are from H center dot center dot center dot H (56.9%) and H center dot center dot center dot C/C center dot center dot center dot H (31.2%) interactions. The density functional theory (DFT) optimized structure at the B3LYP/ 6-311 G(d,p) level is compared with the experimentally determined molecular structure, and the HOMO-LUMO energy gap is provided. The crystal studied was refined as an inversion twin.
  • Küçük Resim
    Öğe
    (E)-3-[(2-Methyl-4-nitrophenyl)iminomethyl]-1-benzothiophene
    (Wiley-Blackwell, 2012) Inac, Hasan; Dege, Necmi; Gumus, Sumeyye; Agar, Erbil; Soylu, Mustafa Serkan
    In the title conpound, C16H12N2O2S, the 1-benzothiophene residue and the substituted benzene ring are oriented at a dihedral angle of 53.36 (6)degrees. The molecular conformation features a short C-H center dot center dot center dot N contact. There are no significant intermolecular contacts.
  • [ X ]
    Öğe
    Synthesis, spectroscopic characterizations, single crystal XRD, supramolecular assembly inspection via hirshfeld surface analysis, and DFT study of a hydroxy functionalized schiff base Cu(II) complex
    (Elsevier, 2024) Inac, Hasan; Ashfaq, Muhammad; Dege, Necmi; Feizi-dehnayebi, Mehran; Munawar, Khurram Shahzad; Yag, Nermin Kahveci; Poyraz, Cinar Emine
    The current work describes the synthesis, characterization, and theoretical investigation of a copper complex with a hydroxy functionalized Schiff base ligand. The complex [Cu(DHBEE)(2)] was characterized by UV-Visible, FT-IR, and mass spectrometry. The crystalline nature of [Cu(DHBEE)(2)] was examined using X-ray diffraction (XRD), revealing that the Cu2+ ion occupies a center of inversion symmetry and adopts a square planar geometry. The supramolecular assembly was stabilized by non-covalent interactions, which were further probed by Hirshfeld surface analysis along with the computation of energy of interaction between the molecular pairs and energy frameworks. Void analysis was carried out to check whether large cavities were present in the crystal or not. Density functional theory utilizing the B3LYP/LANL2DZ/6-311 G (d) level of theory indicates that the calculated bond lengths and bond angles of [Cu(DHBEE)(2)] support X-ray data. The O4 and O4(i) atoms are the sites for electrophilic attack due to the obtained results from the MEP map, Mulliken atomic charge, and Fukui function. Furthermore, HOMO-LUMO analysis verifies the enhanced chemical reactivity of the complex as compared to the ligand. The value of the energy gap for complex and ligand displays that the order of charge transfer rises as follows: [Cu(DHBEE)(2)] > (DHBEE).
  • [ X ]
    Öğe
    Validation of crystal structure of 2-acetamidophenyl acetate: an experimental and theoretical study
    (Taylor & Francis Inc, 2022) Shankar, S. M.; Stephen, A. David; Mary, C. Pitchumani Violet; Madhukar, Hemamalini; Dege, Necmi; Yagcl, Nermin Kahveci; Saravanan, K.
    In this present study, we have determined the crystal structure of 2-acetamidophenyl acetate (2-AAPA) commonly used as influenza neuraminidase inhibitor, to analyze the polymorphism. Molecular docking and molecular dynamics have been performed for the 2-AAPA-neuraminidase complex as the ester-derived benzoic group shows several biological properties. The X-ray diffraction studies confirmed that the 2-AAPA crystals are stabilized by N-H center dot center dot center dot O type of intermolecular interactions. Possible conformers of 2-AAPA crystal structures were computationally predicted by ab initio methods and the stable crystal structure was identified. Hirshfeld surface analysis of both experimental and predicted crystal structure exhibits the intermolecular interactions associated with 2D fingerprint plots. The lowest docking score and intermolecular interactions of 2-AAPA molecule against influenza neuraminidase confirm the binding affinity of the 2-AAPA crystals. The quantum theory of atoms in molecules analysis of these intermolecular interactions was implemented to understand the charge density redistribution of the molecule in the active site of influenza neuraminidase to validate the strength of the interactions.
  • [ X ]
    Öğe
    Validation of crystal structure of 2?acetamidophenyl acetate: an experimental and theoretical study
    (Taylor and Francis Ltd., 2022) Shankar, S.M.; David Stephen, A.; Pitchumani Violet Mary, C.; Madhukar, Hemamalini; Dege, Necmi; Kahveci Yagcl, Nermin; Saravanan, K.
    In this present study, we have determined the crystal structure of 2-acetamidophenyl acetate (2-AAPA) commonly used as influenza neuraminidase inhibitor, to analyze the polymorphism. Molecular docking and molecular dynamics have been performed for the 2-AAPA-neuraminidase complex as the ester-derived benzoic group shows several biological properties. The X-ray diffraction studies confirmed that the 2-AAPA crystals are stabilized by N–H···O type of intermolecular interactions. Possible conformers of 2-AAPA crystal structures were computationally predicted by ab initio methods and the stable crystal structure was identified. Hirshfeld surface analysis of both experimental and predicted crystal structure exhibits the intermolecular interactions associated with 2D fingerprint plots. The lowest docking score and intermolecular interactions of 2-AAPA molecule against influenza neuraminidase confirm the binding affinity of the 2-AAPA crystals. The quantum theory of atoms in molecules analysis of these intermolecular interactions was implemented to understand the charge density redistribution of the molecule in the active site of influenza neuraminidase to validate the strength of the interactions. Communicated by Ramaswamy H. Sarma. © 2021 Informa UK Limited, trading as Taylor & Francis Group.