Güncel Gönderiler: Fizik Bölümü
Toplam kayıt 230, listelenen: 141-160
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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 ... -
DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules
(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 ... -
The spectroscopic (FTIR, FT-Raman, UV and NMR), first-order hyperpolarizability and HOMO-LUMO analysis of 4-amino-5-chloro-2-methoxybenzoic acid
(ELSEVIER SCIENCE BV, 2012)The solid phase FTIR and FT-Raman spectra of 4-amino-5-chloro-2-methoxybenzoic acid (4A5Cl2MBA) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra have been interpreted in terms of ... -
Vibrational spectra, UV and NMR, first order hyperpolarizability and HOMO-LUMO analysis of 2-amino-4-chloro-6-methylpyrimidine
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The solid phase FTIR and FT-Raman spectra of 2-amino-4-chloro-6-methylpyrimidine (2A4Cl6MP) have been recorded in the regions 400-4000 and 50-4000 cm(-1). respectively. The spectra have been interpreted interms of fundamentals ... -
Molecular structure investigation and spectros copic studies on 2,3-difluorophenylboronic acid: A combined experimental and theoretical analysis
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)This work presents the characterization of 2,3-difluorophenylboronic acid (abbreviated as 2,3-DFPBA. C6H3B(OH)(2)F-2) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated ... -
Size Effects Observed via the Electrical Response of BaTiO3 Nanoparticles in a Cavity
(AMER CHEMICAL SOC, 2012)Barium titanate (BaTiO3) is one of the most widely used electronic materials. The origin of changing structural and electronic behavior between larger and smaller nano particles in BaTiO3 has been extensively investigated. ... -
Structural and vibrational studies on (E)-2-(2-hydroxy benzyliden amino)-3-phenyl propionic acid using experimental and DFT methods
(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 ... -
Theoretical investigations on the molecular structure and vibrational spectral analysis of 4-methyl 2-phenylimidazole
(PLEIADES PUBLISHING INC, 2012)The FT-IR, FT-Raman and FT-NMR spectra of 4-Methyl-2-phenylimidazole (4M2PI)molecule was recorded and analyzed. The tautomeric, structural and spectroscopic analysis of the title molecule was made by using density functional ... -
Vibrational spectra, structural conformations, scaled quantum chemical calculations and NBO analysis of 3-acetyl-7-methoxycoumarin
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The powder form NIR-FT Raman and FT-IR spectra of 3-acetyl-7-methoxycoumarin (3A7MC) have been recorded in the regions 4000-400 and 3500-100 cm(-1), respectively. The equilibrium geometry, vibrational frequencies, band ... -
FT-IR, FT-Raman spectral and conformational studies on (E)-2-(2-hydroxybenzylidenamino)-3-(1H-indol-3yl) propionic acid
(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 ... -
Electrical Characterization of Interdigitated Humidity Sensors Based on CNT Modified Calixarene Molecules
(POLISH ACAD SCIENCES INST PHYSICS, 2013)In this study, we report on the optimization and characterization of chloroform soluble calix[4]arene derivative as a humidity sensor based on electrical properties. Due to the fact that calix[4]arene molecules are ... -
Determination of structural, spectrometric and nonlinear optical features of 2-(4-hydroxyphenylazo)benzoic acid by experimental techniques and quantum chemical calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The optimized geometrical structure, vibrational and electronic transitions, chemical shifts and nonlinear optical properties of 2-(4-hydroxyphenylazo)benzoic acid (HABA) compound were presented in this study. The ground ...
