Search Results - "Dereli, Ö."

Molecular structure and vibrational spectra of 7-Methoxy-4-methylcoumarin by density functional method by Karakaş Sarıkaya, E., Dereli, Ö.

“…[Display omitted] •Theoretical molecular structure of 7-Methoxy-4-methylcoumarin determined.•Two stable conformers were obtained.•Experimental FT-IR and Raman…”
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EPR study of gamma-irradiated single crystal 4-phenylsemicarbazide by Sayin, U., Türkkan, E., Dereli, Ö., Yüksel, H., Birey, M.

“…Single crystals of 4-phenylsemicarbazide (4PSC) were investigated using an electron paramagnetic resonance (EPR) technique, with γ irradiation of the crystals…”
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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of butylated hydroxy toluene by Chinna Babu, P., Sundaraganesan, N., Dereli, Ö., Türkkan, E.

“…[Display omitted] ► Molecular geometry and vibrational assignments were carried out for BHT. ► PES scan was performed for the dihedral angle C5–C6–C11–C12. ►…”
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DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin by Sajan, D., Erdogdu, Y., Reshmy, R., Dereli, Ö., Kurien Thomas, K., Hubert Joe, I.

“…[Display omitted] ► The NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl) coumarin (BAC) molecule have been recorded and analyzed. ► Density functional theory…”
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FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone by Subramanian, N., Sundaraganesan, N., Dereli, Ö., Türkkan, E.

“…[Display omitted] ► Molecular geometry and vibrational assignments were carried out for DTBHQ. ► Conformational analysis was performed with the help of Spartan…”
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Molecular structure and vibrational spectra of 4-phenylsemicarbazide by density functional method by Dereli, Ö., Sudha, S., Sundaraganesan, N.

“…► The FT-IR and FT-Raman spectra of 4-PSC were studied. ► The calculations were carried out for 4-PSC at various DFT levels. ► The conformer 1 was most stable…”
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Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol by Kalaichelvan, S., Sundaraganesan, N., Dereli, O., Sayin, U.

“…[Display omitted] ► FT-IR and FT-Raman spectra of 2,4-DTBP were recorded. ► Molecular geometry, harmonic frequencies and bonding features have been calculated…”
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Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method by Karakaş Sarıkaya, E., Dereli, Ö., Erdoğdu, Y., Güllüoğlu, M.T.

“…[Display omitted] In the present study, as a result of detailed conformational search of the 7-Ethoxycoumarin, four different conformers of (7EC) have been…”
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Structural, vibrational and hyperpolarizability calculation of ( E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid by Subashchandrabose, S., Saleem, H., Erdogdu, Y., Dereli, Ö., Thanikachalam, V., Jayabharathi, J.

“…[Display omitted] ► Conformational analysis. ► Vibrational assignment using TED. ► Hyperpolarizability ( β 0). ► Excitation energies ( E 1, E 2, E 3) and band…”
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Theoretical (DFT) and experimental (FT-IR, FT-Raman, FT-NMR) investigations on 7-Acetoxy-4-(bromomethyl)coumarin by Erdogdu, Y., Saglam, S., Dereli, Ö.

“…An analysis of the results of the structural and spectroscopic studies of 7-Acetoxy-4-(bromomethyl) coumarin (7A4BMC) molecule were performed by FT-IR,…”
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Study on molecular structure and vibrational spectra of (triphenylphosphoranylidene) acetaldehyde using DFT: A combined experimental and quantum chemical approach by Dereli, Ö., Erdogdu, Y., Gulluoglu, M.T.

“…► The possible conformers have been presented. ► The molecular structure has been presented. ► The FT-IR and FT-Raman spectra have been recorded. ► Vibrational…”
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Study on molecular structure and vibrational spectra of 5,7-dimethoxycoumarin using DFT: A combined experimental and quantum chemical approach by Karakaş Sarıkaya, E., Dereli, Ö.

“…Conformational analysis of 5,7-Dimethoxycoumarin was performed and two stable conformers were obtained. The difference between the total energies of these…”
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Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone by Dereli, Ö., Erdogdu, Y., Gulluoglu, M.T., Türkkan, E., Özmen, A., Sundaraganesan, N.

“…► Conformational analysis. ► FT-IR and Raman spectra. ► Vibrational assignment using TED. ► TD-DFT calculations. ► Molecular electrostatic potential. The…”
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EPR study of gamma irradiated 2,5-di-tert-butyl-hydroquinone single crystals by Sayin, U., Dereli, Ö., Türkkan, E., Yüksel, H., Birey, M.

“…γ-irradiated single crystals of 2,5-di-tert-butyl-hydroquinone (DTBHQ) were investigated using the electron paramagnetic resonance (EPR) technique. The spectra…”
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EPR study of gamma-irradiated amphi-phenylglyoxime single crystals by Dereli, Ö., Türkkan, E., Özmen, A., Yüksel, H.

“…Gamma-irradiated single crystals of Amphi-phenylglyoxime (APGO) were investigated using electron paramagnetic resonance (EPR) at different orientations in a…”
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DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules by Erdogdu, Y., Güllüoǧlu, M. T., Yurdakul, S̨., Dereli, Ö.

“…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…”
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Radiation Damage Centers in Cholesteryl Heptanoate by Sayin, U., Can, C., Türkkan, E., Dereli, Ö., Ozmen, A., Yüksel, H.

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Vibrational (FT-IR and FT-Raman) spectral investigations of 7-aminoflavone with density functional theoretical simulations by Erdogdu, Y., Dereli, Ö., Sajan, D., Joseph, L., Unsalan, O., Gulluoglu, 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…”
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EPR study of gamma-irradiated diaminoglyoxime single crystals by Ateş, L., Dereli, Ö., Türkkan, E., Sayın, Ü., Sevgi, F., Tapramaz, R., Birey, M.

“…► Gamma irradiated single crystals of diaminoglyoxime were investigated. ► Experimental and theoretically calculated g-values were compared. ► Isotropic…”
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Molecular structure and vibrational spectra of alpha-benzoinoxime by density functional method by Dereli, Ö., Erdogdu, Y., Gulluoglu, M. T., Sundaraganesan, N., Türkkan, E., Sayin, Ü., Özmen, 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…”
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