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Wyszukujesz frazę "schiff base" wg kryterium: Temat

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    Wyświetlanie 1-4 z 4
    Tytuł:
    Synthesis, spectral characterization (FT-IR and NMR) and DFT (Molecular structure, HOMO-LUMO, NLO) computational studies on some novel (E)-N-phenyl-3,5-dichloropyridin-4-amine and its derivatives
    Autorzy:
    Prabhakaran, N. R.
    Palanivel, C.
    Powiązania:
    https://bibliotekanauki.pl/articles/1192697.pdf
    Data publikacji:
    2016
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    Schiff base
    DFT
    HOMO-LUMO
    Mulliken Charge
    MEP
    Opis:
    A new series of Schiff bases were synthesized for the first time by the condensation of substituted aldehyde and 3,5-dichloropyridin-4-amine in ethanol (1:1). The structure of Schiff bases were experimentally characterized by using IR and 1H NMR spectroscopic methods. The structural and vibrational properties of the studied molecules were investigated theoretically by performing density functional theory (DFT) to access reliable results to the experimental values and the calculation results showed good agreement with the experimental ones. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. Atomic charges and molecular electrostatic potential (MEP) have been calculated at the B3LYP method and standard 6-31G(d,p) basis set starting from optimized geometry.
    Źródło:
    World Scientific News; 2016, 46; 244-259
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synthesis, Characterization and DFT Calculations of 4-((2-Hydroxyethyl)imino)naphthalen-1(4H)-One and its Cu(II) Complex
    Autorzy:
    Gorgulu, G.
    Dede, B.
    Powiązania:
    https://bibliotekanauki.pl/articles/1029785.pdf
    Data publikacji:
    2018-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    Schiff base
    quinone
    metal complex
    spectroscopy
    copper(II)
    DFT
    Opis:
    We have reported herein the synthesis of a novel quinone derivative ligand containing the Schiff base and its Cu(II) complex starting from 1,4-naphthoquinone. Synthesized compounds were characterized using the Fourier transform infrared, UV-Vis, elemental analysis, inductively coupled plasma optical emission spectrometry, molar conductivity, and magnetic susceptibility measurements. The free ligand was also characterized by ¹H- and ¹³C-NMR spectra. Elemental analyses, stoichiometric and spectroscopic data indicated that the metal:ligand ratio is 1:2 and octahedral structure is proposed for the metal complex of the Schiff base ligand. Computational quantum calculations were also performed using DFT/B3LYP level of theory with 6-311++G(d,p) basis set for the synthesized ligand. It was found that the experimental and theoretical spectroscopic data were consistent.
    Źródło:
    Acta Physica Polonica A; 2018, 133, 2; 239-243
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Spectroscopic Properties and Quantum Chemical Calculations of Novel Diimine Molecules and their Mononuclear Cu(II) Complexes
    Autorzy:
    Dede, B.
    Gorgulu, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1029792.pdf
    Data publikacji:
    2018-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    Schiff base
    diimine
    metal complex
    spectroscopy
    copper(II)
    DFT
    Opis:
    Two novel Schiff base ligands, 2,2'-((pentane-2,4-diylidene)bis(azanylylidene))bis(4-chlorophenol) and 2,2'-((pentane-2,4-diylidene)bis(azanylylidene))bis(4-methylphenol) were prepared by condensation reaction of acetylacetone with 2-amino-4-chlorophenol and 2-amino-4-methylphenol, respectively. Mononuclear Cu(II) complex of each ligand was also synthesized. These compounds were characterized by elemental analyses, inductively coupled plasma optical emission spectrometry, the Fourier transform infrared spectra, UV-Vis, molar conductivity, and magnetic susceptibility measurements. The ligands have been further characterized by ¹H- and ¹³C-NMR. The results suggest that the metal complexes of the ligands have a metal:ligand ratio of 1:1 and the Cu(II) ions are coordinated by the phenolic oxygen atoms and imine nitrogen atoms of the ligands. Moreover, the quantum chemical calculations of the compounds have been performed using the density functional theory. It has been found that the calculated spectroscopic values are in a good agreement with experimental data.
    Źródło:
    Acta Physica Polonica A; 2018, 133, 2; 256-262
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Computational characterization of (E)-N-(3-bromo-4-fluorobenzylidene)-4-nitrobenzenamine compound
    Autorzy:
    Premalatha, R.
    Santhi, N.
    Powiązania:
    https://bibliotekanauki.pl/articles/1179594.pdf
    Data publikacji:
    2017
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    DFT
    HOMO-LUMO and NBO
    IR and Raman spectra
    Schiff base
    Opis:
    Schiff bases are aldehyde- or ketone-like compounds in which the carbonyl group is replaced by an imine or azomethine group. In this work, (E)-N-(3-bromo-4-fluorobenzylidene)-4-nitrobenzenamine have been synthesized and characterized by IR, 1H and 13C NMR spectral studies. Density functional theory (DFT) has been used to optimize geometrical parameters, atomic charges, vibrational wavenumbers and intensity of vibrational bands. The molecular properties HOMO-LUMO, NBO were calculated using B3LYP/6-311G (d, p) basis set. The polarizability and first order hyperpolariza-bility of the title Compound was calculated and interpreted.
    Źródło:
    World Scientific News; 2017, 74; 121-140
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-4 z 4

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