Browsing by Author "Dereli, O."
Now showing items 1-10 of 10
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DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules
Erdogdu, Y.; Gulluoglu, M. T.; Yurdakul, S.; Dereli, O. (MAIK NAUKA/INTERPERIODICA/SPRINGER, 2012)The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Chlorophenyl)-1H-imidazole (4-ClPI) was recorded and analyzed. Density functional method has been used to compute optimized geometry, vibrational wavenumbers and ... -
DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin
Sajan, D.; Erdogdu, Y.; Reshmy, R.; Dereli, O.; Thomas, K. Kurien; Joe, I. Hubert (PERGAMON-ELSEVIER SCIENCE LTD, 2011)The NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl)coumarin (BAC) molecule have been recorded and analyzed. Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized ... -
Experimental and Theoretical Vibrational Spectroscopic Study of Zinc (II) Halide Complexes of 4-Acetylpyridine
Erdogdu, Y.; Sertbakan, T. R.; Dereli, O.; Gulluoglu, M. T.; Yurdakul, S. (GAZI UNIV, 2017)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 ... -
Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method
Sarikaya, E. Karakas; Dereli, O.; Erdogdu, Y.; Gulluoglu, M. T. (ELSEVIER SCIENCE BV, 2013)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 ... -
Molecular Structure and Vibrational Spectra of Alpha-Benzoinoxime by Density Functional Method
Dereli, O.; Erdogdu, Y.; Gulluoglu, M. T.; Sundaraganesan, N.; Turkkan, E.; Sayin, U.; Ozmen, A. (MAIK NAUKA/INTERPERIODICA/SPRINGER, 2014)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 ... -
Structural, vibrational and hyperpolarizability calculation of (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid
Subashchandrabose, S.; Saleem, H.; Erdogdu, Y.; Dereli, O.; Thanikachalam, V.; Jayabharathi, J. (PERGAMON-ELSEVIER SCIENCE LTD, 2012)The (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid (E)-2HBAMBA was synthesized. The FT-IR, FT-Raman and UV-vis spectra have been recorded and characterized. Theoretical wavenumbers along with IR and Raman intensities ... -
Study on molecular structure and vibrational spectra of (triphenylphosphoranylidene) acetaldehyde using DFT: A combined experimental and quantum chemical approach
Dereli, O.; Erdogdu, Y.; Gulluoglu, M. T. (ELSEVIER, 2012)In the present study, an exhaustive conformational search of the (triphenylphosphoranylidene) acetaldehyde has been performed. The FT-IR spectrum of this compound was recorded in the region 4000-400 cm(-1). The FT-Raman ... -
Theoretical (DFT) and experimental (FT-IR, FT-Raman, FT-NMR) investigations on 7-Acetoxy-4-(bromomethyl)coumarin
Erdogdu, Y.; Saglam, S.; Dereli, O. (MAIK NAUKA/INTERPERIODICA/SPRINGER, 2015)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 ... -
Vibrational (FT-IR and FT-Raman) spectral investigations of 7-aminoflavone with density functional theoretical simulations
Erdogdu, Y.; Dereli, O.; Sajan, D.; Joseph, L.; Unsalan, O.; Gulluoglu, M. T. (TAYLOR & FRANCIS LTD, 2012)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 ... -
Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone
Dereli, O.; Erdogdu, Y.; Gulluoglu, M. T.; Turkkan, E.; Ozmen, A.; Sundaraganesan, N. (ELSEVIER, 2012)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 ...
