Güncel Gönderiler: Yayın Koleksiyonu
Toplam kayıt 223, listelenen: 21-40
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An experimental and theoretical study of molecular structure and vibrational spectra of pentafluorophenylboronic acid molecule by density functional theory and ab initio Hartree Fock calculations
(ELSEVIER SCIENCE BV, 2008)In this work, the Fourier transform Raman and Fourier transform infrared spectra of pentafluorophenylboronic acid (= pfpa) were recorded in the solid phase. The structural and spectroscopic analysis of the pentafluorophenylboronic ... -
The effect of the increase of linear dimensions on exponents obtained by finite-size scaling relations for the four-dimensional Ising model on the Creutz cellular automaton
(WORLD SCIENTIFIC PUBL CO PTE LTD, 2008)The four-dimensional Ising model is simulated on the Creutz cellular automaton using finite-size lattices with linear dimension 4 <= L <= 22. The exponents in the finite-size scaling relations for the order parameter, the ... -
X-ray, FT-Raman, FT-IR spectra and ab initio HF, DFT calculations of 2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl methacrylate
(ELSEVIER SCIENCE BV, 2008)Molecular structure of methacrylate monomer, 2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl methacrylate (IAOEMA) was determined by X-ray diffraction analysis. The molecule (IAOEMA) crystallizes in monoclinic, space group ... -
An experimental and theoretical study of molecular structure and vibrational spectra of 2-chloronicotinic acid by density functional theory and ab initio Hartree-Fock calculations
(ELSEVIER SCIENCE BV, 2008)In this work, the Fourier transform Raman and Fourier transform infrared spectra of 2-chloronicotinic acid (2-CNA) are recorded in the solid phase. The molecular geometry, vibrational frequencies, infrared intensities and ... -
An experimental and theoretical study of molecular structure and vibrational spectra of 3-and 4-pyridineboronic acid molecules by density functional theory calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)The experimental and theoretical vibrational spectra of 3- and 4-pyridineboronic acids (abbreviated as p3 and p4) were studied. The Fourier transform Raman and Fourier transform infrared spectra of p3 and p4 molecules were ... -
Molecular structure and vibrational spectra of 1,3-bis(4-piperidyl)propane by quantum chemical calculations
(ELSEVIER SCIENCE BV, 2008)The infrared and Raman spectra of 1,3-bis(4-piperidyl)propane molecule have been recorded between 4000-400 cm(-1) region and 3500-150 cm(-1) region, respectively. The vibrational frequencies of the molecule are investigated. ... -
Growth parameter investigation of Al(0.25)Ga(0.75)N/GaN/AlN heterostructures with Hall effect measurements
(IOP PUBLISHING LTD, 2008)Hall effect measurements on unintentionally doped Al(0.25)Ga(0.75)N/GaN/AlN heterostructures grown by metal organic chemical vapor deposition (MOCVD) were carried out as a function of temperature (20-300 K) and magnetic ... -
Phase transformation of 6H-SiC at high pressure: An ab initio constant-pressure study
(EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY, 2008)We apply a constant-pressure ab initio technique to investigate the high-pressure phase transformation of 6H-SiC and show that it transforms into a rocksalt structure. This phase change proceeds in two stages: 6H-SiC is ... -
Molecular structure and vibrational spectra of 1,3-bis(4-pyridyl)propane by quantum chemical calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)The experimental and theoretical study on the structures and vibrations of 1,3-bis(4-pyridyl)propane are presented. The FFAR and Raman spectra of molecule have been measured. The optimized geometric bond lengths have been ... -
Molecular structure and vibrational spectra of 2-amino-5-methyl pyridine and 2-amino-6-methyl pyridine by density functional methods
(ELSEVIER SCIENCE BV, 2008)The Fourier transform Raman (3500-50 cm(-1)) and Fourier transform infrared (4000-400 cm(-1)) spectra of 2-amino-5-methylpyridine and 2-amino-6-methylpyridine have been measured in solid phase. The Fourier transform gas ... -
Electrical properties of TiO(2) thin films
(ELSEVIER SCIENCE BV, 2008)The electrical properties of n-type titanium dioxide thin films deposited by magnetron-sputtering method have been investigated by temperature-dependent conductivity. We observed that the temperature dependence of the ... -
Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)The experimental and theoretical study on the structures and vibrations of 6-chloronicotinic acid (6-CNA, C(6)H(4)ClNO(2)) are presented. The Fourier transform infrared spectra (4000-50cm(-1)) and the Fourier transform ... -
Pressure-induced phase transformation in CdO: An ab initio constant-pressure study
(EDP SCIENCES S A, 2008)A constant-pressure ab initio technique is used to study the behavior of CdO at high pressures. A phase transformation from the NaCl-type structure to the CsCl-type structure via a rhombohedral intermediate state is ... -
An ab initio constant-pressure study of pressure-induced phase transition of MgSe
(EDP SCIENCES S A, 2008)We study the pressure-induced phase transition of MgSe using a constant-pressure ab initio technique and. find that the rocksalt-structured MgSe transforms into a FeSi-type structure. Furthermore, we. find that this phase ... -
Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylaniline
(ELSEVIER SCIENCE BV, 2008)In this work, the experimental and theoretical vibrational spectra of 2-chloro-5-methylaniline (2C15MA, C7H8NCl) were studied. FF-IR and FT-Raman spectra of 2Cl5MA in the liquid phase were recorded in the region 4000-400 ... -
FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical study
(ELSEVIER SCIENCE BV, 2008)In the present work, the experimental and theoretical vibrational spectra and chemical shifts of 2,3-dibromo-N-methylmaleimide (2,3DBrNMM, C(5)H(3)NO(2)Br(2)) were studied. FT-IR and FT-Raman spectra of 2,3DBrNMM in the ... -
Infrared and Raman study of some isonicotinic acid metal(II) halide and tetracyanonickelate complexes
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)In this study the M(IN)(2)Ni(CN)(4) [where M: Co, Ni, and Cd, and IN: isonicotinic acid, abbreviated to M-Ni-IN] tetracyanonickelate and some metal halide complexes with the following stoichiometries: M(IN)(G)X(2) (M: Co; ... -
Experimental (UV, NMR, IR and Raman) and theoretical spectroscopic properties of 2-chloro-6-methylaniline
(TAYLOR & FRANCIS LTD, 2009)In this work, the experimental and theoretical UV, NMR and vibrational spectra of 2-chloro-6-methylaniline (2-Cl-6-MA, C7H8NCl) were studied. The ultraviolet absorption spectra of compound that dissolved in ethanol were ... -
Molecular structure, vibrational spectra and HOMO, LUMO analysis of 4-piperidone by density functional theory and ab initio Hartree-Fock calculations
(TAYLOR & FRANCIS LTD, 2009)Vibrational frequencies and geometrical parameters of 4-piperidone (4-PID) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional methods (B3LYP) with 6-311++G(d,p) and 6-311+G(3df,2p) ... -
The spectroscopic (FT-IR and FT-Raman) and theoretical studies of 5-bromo-salicylic acid
(ELSEVIER SCIENCE BV, 2009)The experimental and theoretical study on the structures and vibrations of 5-bromo-salicylic acid (5-BrSA, C7H5BrO3) are presented. The Fourier transform infrared spectra (4000-400 cm(-1)) and the Fourier transform Raman ...
