Yazar "Erdogdu, Y." için listeleme
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Density functional theory studies on 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone
Saleem, H.; Krishnan, Akhil R.; Erdogdu, Y.; Subashchandrabose, S.; Thanikachalam, V.; Manikandan, G. (ELSEVIER SCIENCE BV, 2011)The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone (BHMBC) have been investigated by using density functional theory ... -
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, FT-Raman, FT-IR and FT-NMR studies of 4-phenylimidazole
Gulluoglu, M. T.; Erdogdu, Y.; Karpagam, J.; Sundaraganesan, N.; Yurdakul, S. (ELSEVIER SCIENCE BV, 2011)The experimental and theoretical vibrational spectra of 4-phenylimidazole (4-PI) were studied. The FT-IR, FT-Raman and FT-NMR spectra of 4-PI molecule was recorded in the powder form. The tautomeric, structural 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 ... -
FT-IR and Raman Spectroscopy and Computation of 5-Methylfurfural
Erdogdu, Y.; Sertbakan, T. R.; Gulluoglu, M. T.; Yurdakul, S.; Guvenir, A. (SPRINGER, 2018)5-Methylfurfural (5MF) was studied by vibrational (IR and Raman) spectroscopy and computational methods (DFT/B3LYP&MP2). FT-IR and FT-Raman spectra in KBr (at room temperature) were collected. The Gaussian 09 and Spartan ... -
FT-IR, FT-Raman spectra and scaled quantum mechanical study of 4-amino-1-benzylpiperidine
Chandra, S.; Saleem, H.; Erdogdu, Y.; Subashchandrabose, S.; Krishnan, Akhil R.; Gulluoglu, M. T. (ELSEVIER, 2011)In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra of 4-amino-1-benzyl piperidine (4A1BP). The FT-IR and FT-Raman spectrum have been recorded in the region ... -
FT-IR, FT-Raman spectral and conformational studies on (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid
Saleem, H.; Subashchandrabose, S.; Erdogdu, Y.; Thanikachalam, V.; Jayabharathi, J. (PERGAMON-ELSEVIER SCIENCE LTD, 2013)The (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid ((E)-2HBA3IPA) was synthesized. The theoretical conformational analysis was performed to identify the stable structure. Optimized molecular bond parameters ... -
FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole
Erdogdu, Y.; Manimaran, D.; Gulluoglu, M. T.; Amalanathan, M.; Joe, I. Hubert; Yurdakul, S. (PLEIADES PUBLISHING INC, 2013)The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Fluoro-phenyl)-1H-imidazole (4-FPI) were recorded and analyzed. Density functional method (B3LYP level with the 6-311G(d, p) and 6-311++G(d, p) and cc-pVQZ as ... -
FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method
Subashchandrabose, S.; Saleem, H.; Erdogdu, Y.; Rajarajan, G.; Thanikachalam, V. (PERGAMON-ELSEVIER SCIENCE LTD, 2011)FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (POPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities ... -
FT-Raman, FT-IR spectral and DFT studies on (E)-1-4-nitrobenzylidenethiocarbonohydrazide
Thanikachalam, V.; Periyanayagasamy, V.; Jayabharathi, J.; Manikandan, G.; Saleem, H.; Subashchandrabose, S.; Erdogdu, Y. (PERGAMON-ELSEVIER SCIENCE LTD, 2012)Quantum mechanical calculation of optimized parameters, vibrational wavenumbers and energies of (E)-1-4-nitrobenzylidenethiocarbonohydrazide ((E)-1-4-NBTCH) was carried out using Hatree Fock (HF) with 6-31G(d,p), 6-311G(d,p) ... -
Infrared and Raman spectra, vibrational assignment, NBO analysis and DFT calculations of 6-aminoflavone
Erdogdu, Y.; Unsalan, O.; Amalanathan, M.; Joe, I. Hubert (ELSEVIER SCIENCE BV, 2010)In this study, the experimental and theoretical study on the FT-infrared and FT-Raman spectra of 6-aminoflavone (6AF) are presented. The FT-IR (4000-400 cm(-1)) and FT-Raman (3500-50 cm(-1)) spectral measurements of solid ... -
An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach
Erdogdu, Y.; Saglam, S.; Gulluoglu, M. T. (PERGAMON-ELSEVIER SCIENCE LTD, 2015)Fourier-Transform-Infrared, Fourier-Transform-Raman and Nuclear Magnetic Rezonans spectra of 1-(p-tolylsulfonyl) pyrrole molecule have been recorded. In the powder form, vibrational spectra of 1-(p-tolylsulfonyl) pyrrol ... -
Molecular structure and vibrational spectra of 2,6-bis(benzylidene)cyclohexanone: A density functional theoretical study
Sajan, D.; Lakshmi, K. Udaya; Erdogdu, Y.; Joe, I. Hubert (PERGAMON-ELSEVIER SCIENCE LTD, 2011)The near-infrared Fourier transform (NIR-FT) Raman and Fourier transform infrared (FT-IR) spectral analyses of 2,6-bis(benzylidene)cyclohexanone (BBC) molecule, a potential drugs for the treatment of P388 leukemia cells, ... -
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 ... -
Molecular structure, vibrational spectral investigation and the confirmation analysis of 4-Methylesculetin molecule
Erdogdu, Y.; Guzel, M.; Gulluoglu, M. T.; Amalanathan, M.; Saglam, S.; Joe, I. Hubert (PLEIADES PUBLISHING INC, 2014)In this work, FT-IR, FT-Raman, and FT-NMR spectra of 4-Methylesculetin molecule are presented for the first time. FT-IR, FT-Raman, and FT-NMR spectra of 4MEC have been recorded and analyzed. The FT-IR and FT-Raman spectra ... -
Structural and vibrational studies on (E)-2-(2-hydroxy benzyliden amino)-3-phenyl propionic acid using experimental and DFT methods
Saleem, H.; Erdogdu, Y.; Subashchandrabose, S.; Thanikachalam, V.; Jayabharathi, J.; Babu, N. Ramesh (ELSEVIER SCIENCE BV, 2012)The structural and spectroscopic properties of (E)-2-(2-hydroxy benzyliden amino)-3-phenyl propionic acid ((E)-2-HBAPPA) has been investigated by using theoretical and experimental methods. Using the computational studies ... -
Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations
Erdogdu, Y.; Unsalan, O.; Sajan, D.; Gulluoglu, M. T. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)NIR-FT Raman and FT-IR spectra of 6-chloroflavone were recorded and analyzed. The vibrational wavenumber of the compound have been computed using B3LYP/6-31++G(d,p) level to derive the equilibrium geometry, conformational ... -
Structural, calorimetric and vibrational investigations of 2,3 and 4-hydroxyanilinium perchlorate: A theoretical and experimental study
Erdogdu, Y.; Drozd, M.; Marchewka, M. K. (ELSEVIER SCIENCE BV, 2012)Complexes of perchloric acid with interesting physical properties are investigated in details. Single crystals of 2-hydroxyanilinium perchlorate (abbreviated as 2HAP-ClO4), 3-hydroxyanilinium perchlorate (abbreviated as ...
