Güncel Gönderiler: Yayın Koleksiyonu
Toplam kayıt 221, listelenen: 161-180
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The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)The solid phase FT-IR and FT-Raman spectra of dansyl chloride (DC) have been recorded in the regions 400-4000 and 50-4000 cm(-1), respectively. The spectra have been interpreted in terms of fundamentals modes, combination ... -
Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)The Spectral Characterization of (E)-1-(Furan-2-yl) methylene)-2-(1-phenylyinyl) hydrazine (FMPVH) were carried out by using FT-IR, FT-Raman and UV-Vis., Spectrometry. The B3LYP/6-311++G(d,p) level of optimization has been ... -
Molecular Structure and Vibrational Spectra of Alpha-Benzoinoxime by Density Functional Method
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2014)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 region 4000-400 cm(-1). The FT-Raman spectrum was also recorded ... -
Molecular structure, vibrational spectral investigation and the confirmation analysis of 4-Methylesculetin molecule
(PLEIADES PUBLISHING INC, 2014)In this work, FT-IR, FT-Raman, and FT-NMR spectra of 4-Methylesculetin molecule are presented for the first time. FT-IR, FT-Raman, and FT-NMR spectra of 4MEC have been recorded and analyzed. The FT-IR and FT-Raman spectra ... -
High-pressure structural phase transitions and intermediate phases of magnesium fluoride
(ELSEVIER SCIENCE SA, 2014)We investigate the structural behavior of magnesium fluoride (MgF2) under the hydrostatic pressure using constant pressure ab initio technique up to 130 GPa. Through constant pressure simulations, two high-pressure phases ... -
Ab initio/DFT calculations of tert-butyl ammonium salt of O,O '-dibornyl dithiophosphate
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)O,O'-dibornyl dithiophosphate has been synthesized by the reaction of P2S5 and borneol in toluene. Fourier Transform Infrared spectra (FT-IR) of the title compound are measured. The molecular geometry, vibrational frequencies, ... -
Synthesis and structural characterization of (E)-N '-((Pyridin-2-y1)Methylene) benzohydrazide by X-ray diffraction, FT-IR, FT-Raman and DF'T methods
(ELSEVIER, 2014)The (E)-N'-((Pyridin-2-yl)methylene)benzohydrazide (PMBH) was synthesized and its structural characterization was made by the X-ray diffraction method. The spectral investigations such as FT-IR, FF-Raman and UV-Visible ... -
Experimental (FT-IR, FT-Raman, UV-Vis, H-1 and C-13 NMR) and computational (density functional theory) studies on 3-bromophenylboronic acid
(ELSEVIER SCIENCE BV, 2014)Structurally, boronic acids are trivalent boron-containing organic compounds that possess one alkyl substituent (i.e., C-Br bond) and two hydroxyl groups to fill the remaining valences on the boron atom. We studied ... -
On the electronic structure and chemical bonding of titanium tetraauride: TiAu4 and TiAu4-
(ELSEVIER SCIENCE BV, 2014)The structural and electronic properties of titanium tetraauride are investigated using photoelectron spectroscopy and density functional calculations. The photoelectron spectra of TiAu4- show a relatively simple spectral ... -
Structural phase transformations and new intermediate phases of MgF2 under high-pressures applied via conjugate-gradient method
(ELSEVIER SCIENCE SA, 2014)An ab initio constant pressure technique is performed in order to study the structural behavior of MgF2 under the hydrostatic pressure up to 700 GPa. Two high-pressure phases of MgF2 are successfully observed through ... -
The finite-size scaling study of four-dimensional Ising model in the presence of external magnetic field
(AMER INST PHYSICS, 2014)The four-dimensional ferromagnetic Ising model in external magnetic field is simulated on the Creutz cellular automaton algorithm using finite-size lattices with linear dimension 4 <= L <= 8. The critical temperature value ... -
Structural investigation of a self-assembled monolayer material 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid for organic light-emitting devices
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)The molecular structure and vibrations of 5-[(3-methylphenyl) (phenyl) amino] isophthalic acid (MePIFA) were investigated by infrared and Raman spectroscopies, UV-Vis, H-1 and C-13 NMR spectroscopic techniques and NBO ... -
Infrared, Raman and NMR spectra, conformational stability and vibrational assignment of 7,8-Dihydroxy-4-Methylcoumarin
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)We report a combined some (infrared, Raman and NMR) spectroscopic and quantum chemistry study on 7,8-Dihydroxy-4-Methylcoumarin molecule (78D4MC). The Raman and IR spectra of 78D4MC molecule were recorded and analyzed in ... -
FT-IR, FT-Raman, dispersive Raman, NMR spectroscopic studies and NBO analysis of 2-Bromo-1H-Benzimidazol by density functional method
(ELSEVIER, 2015)In this study, geometrical optimization, FT-IR (4000-400 cm(-1)), FT-Raman (4000-40 cm(-1)), dispersive Raman (4000-40 cm-1) spectroscopic analysis, electronic structure and H-1 and C-13 nuclear magnetic resonance (NMR) ... -
DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)The spectroscopic (FT-IR, FT-Raman, H-1 and C-13 NMR, UV-Vis), structural, electronic and thermodynamical properties of 3-fluorophenylboronic acid (C6H4FB(OH)(2)), 3FPBA) were submitted by using both experimental techniques ... -
Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)In this study, 5-(benzylthio)-1-cylopentyl-1H-tetrazole (5B1C1HT) have been synthesized. Boiling points of the obtained compound have been determined and it has been characterized by FT-IR, H-1 NMR, C-13-APT and LC-MS ... -
Effect of Fe doping on the CO gas sensing of functional calixarene molecules measured with quartz crystal microbalance technique
(ELSEVIER SCIENCE SA, 2015)This article presents comprehensive studies of carbon monoxide (CO) responses of bare and iron doped six calix[4]arene derivatives substituted with various functional groups based on quartz crystal microbalance (QCM) ... -
An investigations on the molecular structure, FT-IR, FT-Raman and NMR spectra of 1-(p-tolylsulfonyl) pyrrole by theoretical and experimental approach
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)Fourier-Transform-Infrared, Fourier-Transform-Raman and Nuclear Magnetic Rezonans spectra of 1-(p-tolylsulfonyl) pyrrole molecule have been recorded. In the powder form, vibrational spectra of 1-(p-tolylsulfonyl) pyrrol ... -
FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures)
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)In this study, the Fourier Transform Infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectra of 5-bromo-2-ethoxyphenylboronic acid (5Br2EPBA) are recorded in the solid phase in the region 4000400 cm(-1) and 3500-10 ... -
Determination of critical linear lattice size for the four dimensional Ising model on the Creutz cellular automaton
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2015)The four-dimensional Ising model is simulated on the Creutz cellular automaton (CCA) near the infinite-lattice critical temperature for the lattice with the linear dimension 4 a (c) 1/2 L a (c) 1/2 22. The temperature ...
