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    Öğe
    Diaquabis(5-methoxyindole-2-carboxylato)bis(3-picoline)nickel(II) Complex: Synthesis, Characterization, XRD, TGA, DFT and HSA
    (Taylor & Francis Ltd, 2018) Cebe, Demet; Heren, Zerrin; Demircioglu, Zeynep; Buyukgungor, Orhan
    A new complex of diaquabis(5-methoxyindole-2-carboxylato)bis(3-picoline)nickel(II) (Ni(5-MeOI2CA)(2)(3-pic)(2)(H2O)(2)), was synthesized for the first time and characterized by elemental analysis, FT-IR and electronic spectroscopy (UV-Vis) and single-crystal X-ray diffraction (XRD) techniques. The thermal degradation of the Ni(II) complex was investigated using thermogravimetric and differential thermal analyses techniques in oxygen atmosphere. The molecular structure of the complex was determined by single crystal X-ray diffraction technique. Hirshfeld surface analysis (HSA) investigated the packing modes and intermolecular interactions in molecular crystals, as they provide a visual picture of intermolecular interactions. In addition, all computational studies at B3LYP/6-311++G(d,p) were carried out for theoretical characterization of Ni(II) complex. The optimized geometry results, which were well represented the X-ray data, were shown that the chosen of DFT/B3LYP/6-311++G(d,p) was a successful choice for title compound. After a successful optimization, FMOs, chemical activity, non-linear optical properties (NLO), molecular electrostatic potential (MEP), Mulliken population (MPA), natural population analyses (NPA), Fukui function analysis (FFA) and natural bond orbital analysis (NBO), which could not obtained by experimental ways, were calculated and investigated. The computed of net charges and chemical activity studies which helped to identifying the electrophilic/nucleophilic nature.
  • [ X ]
    Öğe
    Synthesis, characterization, crystal structure, Hirshfeld surface analysis and spectroscopic properties of bis(5-aminoisophthalato) bispicolinecopper (II)
    (Elsevier, 2020) Erdogmus, Gulnur; Demircioglu, Zeynep; Heren, Zerrin; Topcu, Yildiray; Buyukgungor, Orhan
    The 2D coordination polymer of Cu(II), [Cu(5-aip) (3-pic)(2)](n) (5-aip = 5-aminoisophthalato, 3-pic = 3-picoline) was characterized by elemental analysis, FT-IR and UV-Vis spectroscopy and single crystal XRD techniques. The X-ray single crystal data revealed that the polymeric coordination complex crystallizes in the monoclinic system with P2(1)/n space group and Cu(II) ion has five (square pyramidal) coordination number. X-ray diffraction analysis show that Cu(II) has a distorted square pyramidal geometry with tau = (175.75-160.0)/60) = 0.2625. Hirshfeld surface analysis was carried out, which reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours (d(norm), d(i) and d(e)) provide the information about the percentage contributions [H center dot center dot center dot H (40.5%), C center dot center dot center dot H (29.2%), Cu center dot center dot center dot O (4.7%), N center dot center dot center dot H (4.9%), N center dot center dot center dot O (1.5%) and O center dot center dot center dot H (17.4%)] and revealed them major and minor contributions of the bond interactions for [Cu(5-aip) (3-pic)(2)](n) complex. According to UV-Vis spectrum, d-d transition observed at 712 nm (epsilon = 65 dm(3)mol(-1)cm(-1)) which is assigned to the d(z)(2) (a(1)) -> d(x-y)(22) (b(1)) transition. Thermogravimetric analysis was carried out to fallow the thermal stability of the complex. (C) 2020 Elsevier B.V. All rights reserved.
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    Öğe
    Synthesis, Spectral and Thermal Studies, and Crystal Structure of cis-Bis(4-methylimidazole)bis(picolinato)copper(II) [Cu(pic)2(4-MeIm)2]
    (Zeitschrift für Naturforschung B, 2006) Heren, Zerrin; Keser, Cem; Ersanlı, Cem Cüneyt; Yeşilel, O. Zafer; Ocak, Nazan
    The mixed-ligand picolinato (pic) complex of Cu(II) with 4-methylimidazole (4-MeIm),[Cu(pic) 2 (4-MeIm) 2], was synthesized and characterized by elemental analysis, magnetic susceptibility, spectroscopic methods (UV/vis and FT-IR) and X-ray diffraction. In the slightly distorted octahedral cis-bis(4-methylimidazole)bis(picolinato)copper(II) complex, the pic ligands are coordinated to the Cu(II) ion as bidentate N,O-donors forming chelate rings. The 4-MeIm ligands are N-coordinated in cis positions. The complex crystallizes in the triclinic space group P?1 with unit cell parameters a=9.204(5), b=9.498(5),c=13.095(5)?A, ?=90.395(5), ?=101.687(5), ?=112.291(5)?andZ=2. ydrogen bondings and C-H···?interactions occur between picolinato and methylimidazoleligands of eighboring complex molecules. The thermal decomposition of the complex is described
  • Küçük Resim
    Öğe
    Synthesis, Spectral and Thermal Studies, and Crystal Structure of cis-Bis(imidazole)bis(picolinato)copper(II) Dihydrate [Cu(pic)2(im)2]·2H2O
    (Zeitschrift für Naturforschung B, 2006) Heren, Zerrin; Keser, Cem; Ersanlı, Cem Cüneyt; Yeşilel, O. Zafer; Büyükgüngör, Orhan
    The mixed-ligand picolinato (pic) complex of Cu(II) with imidazole (im), [Cu(pic) 2(im)2]·2H2O, was synthesized and characterized by elemental analysis, magnetic susceptibility, spectral methods (UV/vis and FT-IR), simultaneous TG, DTA techniques, mass spectroscopy, and X-ray diffraction. The complex crystallizes in the monoclinic space group Cc with the following unit cell parameters:a=16.381(1),b=9.556(1),c=5.177(1)?A,?=119.074(5)?,Z=4. In the octahedral complex, the picolinato ligands are coordinated to the copper(II) ion as bidentate N,O-donors forming chelate rings. The imidazole ligands are N-coordinated at cis positions. The thermal decomposition pathway of the complex has been studied by the help of thermal analyses data (TG and DTA) and of the mass spectroscopic fragmentation pattern. The volatile products observed in the thermal decomposition process were also observed in the mass spectrometer ionisation process, except for the molecular peak, and it was concluded that the ionisation and thermal decomposition pathways of the complex resemble each other.