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    Characterization of pentacarbonyl(4-methylpyridine)chromium(0) complex using density functional theory (DFT) and Hartree-Fock (HF) computational methods
    (Pergamon-Elsevier Science Ltd, 2011) Morkan, İzzet Amour; Morkan, Ayse Uztetik
    The optimized molecular structure, atomic charges, vibrational frequencies, thermodynamic properties, nuclear magnetic resonance (NMR) and ultraviolet-visible (UV-Vis) spectral data of pentacarbonyl(4methylpyridine)chromium(0) complex have been investigated by performing ab initio Hartree-Fock (HF) and density functional theory, B3LYP. B3PW91 and BE1PBE methods with 6-311G, 6-311+G(3d,3p) and 6-31G(d,p) basis set. The calculated NMR data at 6-311G basis set, vibrational frequencies at 6-311+G(3d,3p) basis set and the optimized geometric bond lengths and bond angles at 6-31G(d,p) basis set are in good agreement with the corresponding experimental values. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been simulated. In addition, the transition state and energy band gap and infrared intensities have also been reported. (C) 2011 Elsevier B.V. All rights reserved.
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    Öğe
    Solvothermally derived Me2(H2O)4(5SSA)3·DMF and Me2(H2O)4(4NSA)2·DMF: Application as Biginelli reaction catalysts
    (Lietuvos Mokslu Akademijos, 2019) Laurik?nas, Andrius; Yalçin, Fatma; ?ilinskas, Robertas; Morkan, Ayse Uztetik; ?ilinskas, Albinas; Morkan, Izzet Amour; Kareiva, Aivaras
    The solvothermal synthesis between Me(NO3)x ? yH2O (Mex+ = Fe3+, Ni2+, Mn2+, Co2+, Cu2+) and respectively 4-nitrosalycilic (4NSA) and 5-sulfosalicylic (5SSA) acids produced hybrid organic-inorganic compounds composed of Mex+ ions and organic fragments which include three different functional groups, carboxylic, hydroxyl and sulfonic, each coordinated to the Mex+ ions. The phase and chemical composition, microstructure and properties of Me2(H2O)4(5SSA)3·DMF and Me2(H2O)4(4NSA)2·DMF (DMF - dimethylformamide) hybrid compounds were evaluated and discussed. The synthesised materials were characterised by X-ray diffraction (XRD) analysis, scanning electron microscopy (SEM) and nuclear magnetic resonance (NMR) spectroscopy. The catalytic properties of the obtained compounds were also investigated. © 2019 Lietuvos moksl? akademija