Güncel Gönderiler: Fizik Bölümü
Toplam kayıt 230, listelenen: 161-180
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Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and electronic properties of Esculetin (ESC). The FT-IR, FT-Raman and FT-NMR spectra have been recorded and ... -
Synthesis, structure characterization and antimicrobial evaluation of 4-(substituted phenylazo)-3,5-diacetamido-1H-pyrazoles
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The present article deals with the synthesis, spectral characterization and antimicrobial activity of phenylazo dyes. All of the synthesized phenylazo dyes were characterized using ATR-FTIR, FT-Raman, H-1 NMR, C-13 NMR, ... -
FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole
(PLEIADES PUBLISHING INC, 2013)The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Fluoro-phenyl)-1H-imidazole (4-FPI) were recorded and analyzed. Density functional method (B3LYP level with the 6-311G(d, p) and 6-311++G(d, p) and cc-pVQZ as ... -
Experimental and theoretical FTIR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTIR, FT-Raman, NMR and UV-Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and IR intensities ... -
Vibrational and conformational analysis on-N-1-N-2-bis((pyridine-4-yl)methylene) benzene-1,2-diamine
(ELSEVIER SCIENCE BV, 2013)The molecule N-1-N-2-bis((pyridine-4-yl)methylene)benzene-1,2-diamine (NBPMB) was synthesized and characterized by FT-IR, FT-Raman and UV-Vis., spectra. To identify the stable structure of the molecule meticulous conformational ... -
Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method
(ELSEVIER SCIENCE BV, 2013)In the present study, as a result of detailed conformational search of the 7-Ethoxycoumarin, four different conformers of (7EC) have been obtained. The FT-IR and Raman spectra of 7EC were recorded in the region 4000-400 ... -
Evolution of the electronic structure and properties of charged titanium doped aluminum nanoclusters
(ELSEVIER SCIENCE BV, 2013)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. The HOMO-LUMO energy gap, ... -
The infrared, Raman, NMR and UV spectra, ab initio calculations and spectral assignments of 2-amino-4-chloro-6-methoxypyrimidine
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The 2-amino-4-chloro-6-methoxypyrimidine abbreviated as ACMP have been investigated by both the experimental and theoretical methods; through this work we provide the essential fact about the structural and vibrational ... -
Monomeric and dimeric structures analysis and spectroscopic characterization of 3,5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, H-1 and C-13 NMR, UV) techniques and quantum chemical calculations
(ELSEVIER SCIENCE BV, 2014)The spectroscopic properties of 3,5-difluorophenylboronic acid (3,5-DFPBA, C6H3F2B(OH)(2)) were investigated by FT-IR, FT-Raman UV-Vis, H-1 and C-13 NMR spectroscopic techniques. FT-IR (4000-400 cm(-1)) and FT-Raman spectra ... -
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 ...
