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    Experimental and Theoretical Vibrational Spectroscopic Study of Zinc (II) Halide Complexes of 4-Acetylpyridine
    (Gazi Univ, 2017) Erdogdu, Y.; Sertbakan, T. R.; Dereli, O.; Gulluoglu, M. T.; Yurdakul, S.
    In the present work, we present a detailed experimental and theoretical study of the zinc (II) halide complexes of 4-acetylpyridine (abbreviated as 4-Ap) (Zn (L)(2) X-2, [where L: C7OH7N; X: Cl, Br and I]). The infrared and Raman spectra of the zinc (II) halide complexes of 4-Ap have been recorded between 400-4000 cm(-1) and 5-3500 cm(-1) regions, respectively. The analysis of the FT-IR and FT-Raman spectra indicates that some structure-spectra correlations. For a given series of isomorphous complexes, the sum of the differences between the values of the vibrational modes of uncoordinated 4-Ap was found to increase in order of second ionization potentials of metal. The molecular geometry and vibrational frequencies of the zinc (II) halide complexes of 4-Ap in the ground state have been calculated by using the Density Functional Method (B3LYP) with LANL2DZ and SDD as basis sets. A complete assignment of the fundamentals was proposed based on the total energy distribution (TED) calculation.
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    Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method
    (Elsevier, 2013) Sarikaya, E. Karakas; Dereli, O.; Erdogdu, Y.; Gulluoglu, M. T.
    In the present study, as a result of detailed conformational search of the 7-Ethoxycoumarin, four different conformers of (7EC) have been obtained. The FT-IR and Raman spectra of 7EC were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. Vibrational frequences of the title compound were calculated by B3LYP method using 6-311++G(d,p) basis sets. The calculated vibrational frequences were analyzed and compared with experimental results. Characteristic vibrational bands of the pyrone ring, methylene and CO groups have been identified. (c) 2013 Elsevier B.V. All rights reserved.
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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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    Theoretical (DFT) and experimental (FT-IR, FT-Raman, FT-NMR) investigations on 7-Acetoxy-4-(bromomethyl)coumarin
    (Pleiades Publishing Inc, 2015) Erdogdu, Y.; Saglam, S.; Dereli, O.
    An analysis of the results of the structural and spectroscopic studies of 7-Acetoxy-4-(bromomethyl) coumarin (7A4BMC) molecule were performed by FT-IR, FT-Raman, FT-NMR and quantum chemical calculations. The FT-IR and FT-Raman spectra of 7A4BMC were recorded in the 400-4000 and 50-3500 cm(-1) region, respectively. The molecular conformations of 7A4BMC were computed at the B3LYP/6-311++G(d,p) level of theory. Molecular structure and spectral calculations were calculated by means of B3LYP with 6-311++G(d,p), cc-pVDZ and cc-pVTZ basis sets. The whole vibrational characteristics of the 7A4BMC molecule are given.
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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.