Güncel Gönderiler: Fizik Bölümü
Toplam kayıt 230, listelenen: 101-120
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FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO-LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods
(ELSEVIER, 2010)A combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of bis(4-amino-5-mercapto-1,2,4-mazol-3-yl) ethane (BAMTE) The FT-IR and FT-Raman spectra of BAMTE were ... -
Molecular structure, vibrational spectroscopic studies and NBO analysis of the 3,5-dichlorophenylboronic acid molecule by the density functional method
(WILEY, 2010)In this study, the Fourier-transform infrared (FT-IR) and FT-Raman spectra of 3,5-dichlorophenylboronicacid (3,5-dcpba) were recorded in the solid phase. The structural and spectroscopic analysis of the 3,5-dichlorophenylboronic ... -
Infrared and Raman spectra, vibrational assignment, NBO analysis and DFT calculations of 6-aminoflavone
(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 ... -
FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid
(ELSEVIER SCIENCE BV, 2010)In this work, the molecular conformation, vibrational and electronic analysis of 2-aminoterephthalic acid are presented for the ground state using FT-IR experimental technique and density functional theory (DFT) employing ... -
Molecular structure, spectroscopic (FTIR, FTIR gas phase, FT-Raman) first-order hyperpolarizability and HOMO-LUMO analysis of 4-methoxy-2-methyl benzoic acid
(WILEY-BLACKWELL, 2010)Vibrational spectral analysis was carried out for 4-methoxy-2-methyl benzoic acid (4M2MBA) by using Fourier transform infrared (FT-IR) (solid, gas phase) and FT-Raman spectroscopy in the range of 400-4000 and 10-3500 cm(-1) ... -
Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)In this work, we report anharmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of naphthalene acetic acid (NAA). The optimized geometric bond lengths and bond angles obtained by computation ... -
Molecular structure and vibrational spectra of 2,6-bis(benzylidene)cyclohexanone: A density functional theoretical study
(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, ... -
Vibrational spectra and first-order molecular hyperpolarizabilities of p-hydroxybenzaldehyde dimer
(ELSEVIER SCIENCE BV, 2010)Single crystals of p-hydroxybenzaldehyde (PHBA) were grown by the slow evaporation technique and vibrational spectral analysis was carried out using near-IR Fourier transform Raman and Fourier transform IR spectroscopy. ... -
Polaron transport in TiO2 thin films
(AMER INST PHYSICS, 2010)Undoped and Fe-doped TiO2 thin films were obtained by rf-sputtering technique onto heated glass substrates (250 degrees C) covered with indium tin oxide. The temperature dependence of the electrical conductivity was ... -
PHOTOINDUCED WETTABILITY OF TITANIUM OXIDE THIN FILMS
(TAYLOR & FRANCIS INC, 2011)We present here the results of a systematic investigation of the influence of the main deposition parameters (substrate temperature, deposition time, reactive gas composition, etc.) on the hydrophilic properties of DC ... -
Effect of gamma irradiation on the shallow defect states of hydrogenated amorphous silicon films
(EDP SCIENCES S A, 2011)The temperature dependence of the electrical conductivity before and after gamma irradiation of hydrogenated amorphous silicon (a-Si:H) films, prepared by the hot wire method, at a dose of 2 kGy of (60)Co gamma irradiation ... -
Polaronic transport in TiO2 thin films with increasing Nb content
(TAYLOR & FRANCIS LTD, 2011)The temperature dependence of the charge transport in TiO2 films was investigated to establish the correlation between the Nb content and electrical properties. It was identified that temperature-dependent conductivity of ... -
Grain Boundary Related Electrical Transport in Al-rich AlxGa1-xN Layers Grown by Metal-Organic Chemical Vapor Deposition
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011)Electrical transport data for Al-rich AlGaN layers grown by metal-organic chemical vapor deposition (MOCVD) are presented and analyzed in the temperature range 135-300 K. The temperature dependence of electrical conductivity ... -
FT-IR and FT-Raman spectra, vibrational assignments, NBO analysis and DFT calculations of 2-amino-4-chlorobenzonitrile
(ELSEVIER SCIENCE BV, 2011)In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBC analysis of 2-amino-4-chlorobenzonitrile (2A4CBN). The FT-IR (400-4000 cm(-1)) and FT-Raman spectra ... -
Synthesis, spectroscopic and DFT investigation of dimethyl-2-(5-acetyl-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(triphenylphosphinylidene)succinate
(ELSEVIER SCIENCE BV, 2011)Dimethyl-2-(5-acetyl-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(triphenylphosphinylidene)succinate has been synthesized and characterized by elemental analysis, FT-IR and H-1, C-13 and P-31 NMR. The vibrational wavenumbers, ... -
Synthesis, molecular conformation, vibrational, electronic transition, and chemical shift assignments of 4-(thiophene-3-ylmethoxy)phthalonitrile: a combined experimental and theoretical analysis
(SPRINGER/PLENUM PUBLISHERS, 2011)This work presents the synthesis and characterization of a novel compound, 4-(thiophene-3-ylmethoxy)phthalonitrile (TMP). The spectroscopic properties of the compound were examined by FT-IR, FT-Raman, NMR, and UV techniques. ... -
Extraction of important electrical parameters of CuO
(ELSEVIER SCIENCE BV, 2011)Conductivity, X-ray diffraction (XRD), optical absorption and atomic force microscopy (AFM) measurements of CuO thin film were presented. Three distinct electrical conduction contributions with discrete characteristic ... -
Estimation of compensation ratio by identifying the presence of different hopping conduction mechanisms in SnO2 thin films
(ELSEVIER SCIENCE SA, 2011)The electrical properties of undoped SnO2 thin films prepared by the sol-gel technique were investigated by conductivity measurements in a temperature range of 50-200 K. Structural characterizations of the films were ... -
Formation of Cotunnite Phase in ZrO2 under Uniaxial Stress: A First Principles Study
(WILEY-BLACKWELL, 2011)Using a constant pressure ab initio technique, we study the response of ZrO2 to uniaxial stresses and find two different phase transformations; the application of uniaxial stress along the [010] and [100] directions yields ... -
DFT, FT-Raman, FT-IR and FT-NMR studies of 4-phenylimidazole
(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 ...
