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    Molecular Structure and Vibrational Spectra of Alpha-Benzoinoxime by Density Functional Method
    (Pleiades Publishing Inc, 2014) Dereli, O.; Erdogdu, Y.; Gulluoglu, M. T.; Sundaraganesan, N.; Turkkan, E.; Sayin, U.; Ozmen, A.
    In the present study, an exhaustive conformational search of the Alpha-benzoinoxime has been performed. The FT-IR spectrum of this compound was recorded in the region 4000-400 cm(-1). The FT-Raman spectrum was also recorded in the region 3500-50 cm(-1). Vibrational frequences of the title compound were calculated by B3LYP method using 6-311++G(d, p) basis set. The calculated vibrational frequences were analysed and compared with experimental results.
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    Radiation Damage Centers in Cholesteryl Heptanoate
    (Polish Acad Sciences Inst Physics, 2013) Sayin, U.; Can, C.; Turkkan, E.; Dereli, O.; Ozmen, A.; Yuksel, H.
    Cholesterol takes part significantly in many biological mechanisms and as important component for manufacture of bile acids, steroid hormones, and several fat-soluble vitamins. To determine magnetic properties of cholesteryl heptanoate (C34H58O2) which is an important cholesteryl ester in human life and new technology, the single crystals of cholesteryl heptanoate were grown by slow evaporation of concentrated ethyl acetate solution and the grown single crystals were irradiated at room temperature with Co-60 gamma ray. The radical produced by gamma irradiation has been investigated in the range of temperatures 123-330 K for different orientations of the crystal in a magnetic field by EPR. Radiation damage center was attributed to radical (C) over dotH(alpha)CH(2 beta). The g factor and hyperfine coupling constants have slight dependence on temperature and evident dependence on the orientation of the magnetic field. Determined g factor and hyperfine coupling constants for the radical (C) over dotH(alpha)CH(2 beta) were found to be anisotropic with the average values g(av) = 2.0036, (a(CH alpha))(av) = 14.52 G, (a(CH2 beta))(av) = 25.78 G.
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    Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone
    (Elsevier, 2012) Dereli, O.; Erdogdu, Y.; Gulluoglu, M. T.; Turkkan, E.; Ozmen, 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. (C) 2012 Elsevier B.V. All rights reserved.