Yayın Koleksiyonu: Recent submissions
Now showing items 121-140 of 223
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Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of 4-chloro-7-nitrobenzofurazan (NBD-Chloride). The FT-IR (400-4000 cm(-1)) and ... -
Multiphonon hopping of carriers in CuO thin films
(ELSEVIER SCIENCE BV, 2011)We have performed a detailed study of the electrical conduction process in CuO thin films deposited by the sol-gel dip coating technique in a temperature range 280-420 K. The electrical conduction is analyzed within the ... -
The Meyer-Neldel Rule in Layered Silicone-Silver Nanocomposites
(WILEY-BLACKWELL, 2011)X-Ray diffraction and X-ray photoelectron spectroscopy studies, applied on some silicone-silver nanocomposites, revealed the influence of the solvent used in preparation on the morphology of the resulted materials. It has ... -
FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method
(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 ... -
DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin
(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 ... -
Electrical conduction properties of In-doped ZnO thin films
(IOP PUBLISHING LTD, 2011)The electrical conduction mechanism of undoped and In-doped ZnO thin films is investigated. The behavior of conductivity is consistent with the variable-range hopping conduction mechanism. From the experimental data, the ... -
Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and HOMO-LUMO analysis of 2-aminobenzimidazole (2-ABD). The FTIR (400-4000 cm(-1)) and FT-Raman ... -
Neural network consistent empirical physical formula construction for DFT based nonlinear vibrational spectra intensities of N-(2-methylphenyl) and N-(3-methylphenyl) methanesulfonamides
(ELSEVIER SCIENCE BV, 2011)Vibrational intensities are both experimentally measured and theoretically estimated important physical quantities which are directly related to distributions of the electric charges in a molecule. In this paper, as a novel ... -
Electrical Properties of Polycrystalline SnO2 Thin Films
(IOP PUBLISHING LTD, 2011)The electrical properties of polycrystalline SnO2 films are investigated by conductivity measurements with respect to the deposition temperature over a temperature range from 60 to 200 K. The electrical conduction is found ... -
Structural, calorimetric and vibrational investigations of 2,3 and 4-hydroxyanilinium perchlorate: A theoretical and experimental study
(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 ... -
FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The solid phase FTIR and FT-Raman spectra of 4-butyl benzoic acid (4-BBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted in terms of fundamentals modes, combination ... -
Vibrational (FT-IR and FT-Raman) spectral investigations of 7-aminoflavone with density functional theoretical simulations
(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 ... -
Structural, vibrational and hyperpolarizability calculation of (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid
(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 ... -
FT-Raman, FT-IR spectral and DFT studies on (E)-1-4-nitrobenzylidenethiocarbonohydrazide
(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) ... -
Electrical conduction properties of Co-doped ZnO nanocrystalline thin films
(SPRINGER, 2012)The temperature dependent conductivity behavior of 15% Co and 25% Co-doped ZnO nanocrystalline thin films prepared by spin-coating method was examined. It was found that the conductivity shows a change when the Co concentration ... -
Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone
(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 ... -
Study on molecular structure and vibrational spectra of (triphenylphosphoranylidene) acetaldehyde using DFT: A combined experimental and quantum chemical approach
(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 ... -
Neural network consistent empirical physical formula construction for density functional theory based nonlinear vibrational absorbance and intensity of 6-choloronicotinic acid molecule
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)Being directly related to the electric charge distributions in a molecule, the vibrational spectra intensities are both experimentally and theoretically important physical quantities. However, these intensities are inherently ... -
The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of 3-aminobenzophenone (3-ABP) is presented. The vibrational frequencies of the title compound were obtained theoretically ... -
The spectroscopic (FTIR, FT-Raman, NMR and UV), first-order hyperpolarizability and HOMO-LUMO analysis of methylboronic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The solid phase FTIR and FT-Raman spectra of methylboronic acid (MBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra were interpreted interms of fundamentals modes, combination and ...
