Güncel Gönderiler: Yayın Koleksiyonu
Toplam kayıt 221, listelenen: 141-160
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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 ... -
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 ...
