Yazar "Güllüoğlu, M. T." seçeneğine göre listele

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    Vibrational (FT-IR and FT-Raman) Spectral Investigations of 7-Aminoflavone with Density Functional Theoretical Simulations
    (TAYLOR & FRANCIS LTD, 2012) Erdoğdu, Y.; Dereli, Ö.; Sajan, D.; Joseph, L.; Ünsalan, O.; Güllüoğlu, M. T.
    FT-Raman and FT-IR spectra of the 7-aminoflavone have been recorded and analysed. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The various intramolecular interactions that are responsible for stabilisation of the molecule were revealed by natural bond orbital analysis. The obtained vibrational wavenumbers and optimised geometric parameters were observed to be in good agreement with the experimental data. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules.
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    Vibrational Spectral and Quantum Chemical Investigations of Tert-Butyl-Hydroquinone
    (ELSEVIER, 2012) Dereli, Ö.; Erdoğdu, Y.; Güllüoğlu, M. T.; Türkkan, E.; Özmen, A.; Sundaraganesan, N.
    The Fourier transform infrared (FT-IR) and micro-Raman spectra of tert-butyl-hydroquinone were recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. Conformational space was scanned with molecular mechanic simulations. All other calculations were performed by B3LYP/6-311G++(d,p) level of theory. The molecular structure and vibrational frequencies of the title compound were calculated and compared with experimental spectra. Theoretical vibrational spectra of the title compound were interpreted by means of TEDs. Predicted electronic absorption spectrum of tert-butylhydroquinone from TD-DFT calculation was analyzed and compared with the experimental UV-visible spectrum.