Güncel Gönderiler: Yayın Koleksiyonu
Toplam kayıt 221, listelenen: 121-140
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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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
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) ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 (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 ... -
Structural and Electronic Properties of Ti Doped Aluminum Clusters: Density Functional Theory Calculations
(AMER SCIENTIFIC PUBLISHERS, 2012)A systematic study of the titanium doped aluminum clusters with various spin multiplicities have been performed by using Density Functional Theory calculations at the B3LYP/6-311++G(d, p) level. Several properties including ... -
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 ... -
Synthesis, FT-IR, FT-Raman, dispersive Raman and NMR spectroscopic study of a host molecule which potential applications in sensor devices
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The solid phase FT-IR, FT-Raman and dispersive Raman spectra of the host molecule which potential applications in sensor devices have been recorded in the region 400-4000 and 50-3500 cm(-1), respectively. The spectra were ...
