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  • Küçük Resim
    Öğe
    Combined spectroscopic, XRD crystal structure and DFT studies on 2-(ethylthio)pyrimidine-4,6-diamine
    (Elsevier, 2017) Aktan, Ebru; Babur, Banu; Seferoglu, Nurgul; Catikkas, Berna; Kaynak, F. Betul; Seferoglu, Zeynel
    In this study, the compound 2-(ethylthio)pyrimidine-4,6-diamine (ETPD) was re-synthesized and its single crystals were obtained by slow evaporation of ethanol solution. The characterization of the molecule was done experimentally and theoretically. The single-crystal X-ray diffraction analysis shows that ETPD crystallizes in the orthorhombic space group P2(1)2(1)2(1). The ground state geometry, vibrational spectra, NMR spectra, frontier molecular orbitals and also the map of molecular electrostatic potential (MEP) of ETPD obtained using DFT calculations were evaluated in detail. In addition, the global reactivity descriptors were obtained within the frontier molecular orbitals calculations. The comparison of the DFT results obtained by different methods and basis sets with X-ray diffraction analysis display the DFT can well reproduce the structure of the compound. (C) 2017 Elsevier B.V. All rights reserved.
  • Küçük Resim
    Öğe
    DFT, FT-Raman, FTIR, NMR, and UV-Vis studies of a hetarylazo indole dye
    (Wiley, 2013) Catikkas, Berna; Aktan, Ebru; Seferoglu, Zeynel
    In this study, computational calculations of 1,2-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]-1H-indole have been carried out using the Becke-3-LeeYangParr density functional methods with 6-311+G(d,p) basis set. The geometry optimization and fundamental frequencies of the most stable configuration have been calculated. The FTIR and FT-Raman spectra of the compound have been recorded and compared to the calculated frequency values. The total energy distribution of the fundamental modes has been obtained using scaled quantum mechanical program. The 1H NMR chemical shifts have been calculated using the gauge-independent atomic orbital approach. The theoretical electronic absorption spectra have been calculated using time-dependent density functional theory. The conductor-like screening solvation model has been applied to calculate the chemical shifts and maximum absorption wavelength values. The calculated values have been compared with the corresponding experimental results. (C) 2012 Wiley Periodicals, Inc.