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    Experimental and theoretical studies on the molecular structures and vibrational spectra of cyanide complexes with 1,2-dimethylimidazole: [M(dmi)2Ni(μ-CN)4] (M = Cu, Zn or Cd)
    (Elsevier, 2020) Kurkcuoglu, Gunes Suheyla; Kavlak, Ilkan; Kinik, Biray; Sahin, Onur
    A new Cu(II)/Ni(II) heterometallic cyanide-bridged complex of 1,2-dimethylimidazole (dmi), [Cu(dmi)(2)-Ni(mu-CN)(4)](n) was synthesized and its structure was characterized by FT-IR, Raman, single-crystal X-ray diffraction (SC-XRD) and thermal/elemental analysis techniques. In our previous study, we reported cyanide-bridged zinc(II) and cadmium(II) complexes with 1,2-dimethylimidazole (dmi), [M(dmi)(2)Ni(mu-CN)(4)](n) (M(II) = Zn or Cd), and determined their structures, experimentally. The crystallographic analyses reveal that the complexes have polymeric 2D networks. In the complexes, four cyanide groups of [Ni(CN)4](2-) coordinated to the adjacent M(II) ions and distorted octahedral geometries of the complexes are completed by two nitrogen atoms of trans dmi ligands. The structures of the complexes similar and linked via intermolecular hydrogen bonding, C-H center dot center dot center dot Ni interactions to give rise to 3D networks. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the complexes were examined by means of the density functional theory (DFT) method, the Becke-3-Lee-Yang-Parr (B3LYP) functional and the LANL2DZ basis set. Additionally, the optimized geometries were investigated with time depended density functional theory (TD-DFT) method and the LANL2DZ basis set on the singlet and triplet states in order to obtain electronic transitions. These results were provided the electronic behaviors during the excitations on the complexes and dmi. (C) 2019 Elsevier B.V. All rights reserved.
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    Investigation of structural analysis and thermostatic properties of thermal and UV stabilizer as organometallic Sn(II), Cu(II) and Cd(II) barbiturate complexes
    (Elsevier Science Bv, 2019) Kavlak, Ilkan; Kurkcuoglu, Gunes Suheyla; Sahin, Onur
    In this study, five new organometallic barbiturate complexes which are described in Cu(C4H3-N2O3)(2)center dot 2H(2)O (1), Cd(C4H3N2O3)(2)center dot 4H(2)O (2), Sn(C4H3N2O3)(4)center dot 4H(2)O (3), Sn(C4H3N2O3)(2)center dot Ni(B4O7)center dot 4H(2)O (4), Sn(C4H3N2O3)(2)center dot Cu(B4O7)center dot 3H(2)O (5) have been synthesized. Their contribution to the thermal and UV stabilization of PVC was investigated by thermostatic analysis via according to ISO 182-2 standard. Additionally, the structural properties of the synthesized complexes were investigated by elemental analysis, powder XRD and vibrational (FT-IR and Raman) spectroscopic techniques. Furthermore, complex 1 has been investigated by single crystal X-ray diffraction technique. The results are shown that synthesized complexes act as HCl scavengers during the PVC decomposition. The thermal decay of PVC dough, which is including in new generation plastic additives, are following: 1 > 3> 5 > 2>4. (C) 2019 Elsevier B.V. All rights reserved.
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