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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 ...
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 ...
FT-IR and FT-Raman spectra, vibrational assignments, NBO analysis and DFT calculations of 2-amino-4-chlorobenzonitrile
(ELSEVIER SCIENCE BV, 2011)
In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBC analysis of 2-amino-4-chlorobenzonitrile (2A4CBN). The FT-IR (400-4000 cm(-1)) and FT-Raman spectra ...
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 ...
The physical studies and interaction with anti-apoptotic proteins of 2-(bis(cyanomethyl)amino)-2-oxoethyl methacrylate molecule
(INST CONDENSED MATTER PHYSICS NATL ACAD SCIENCES UKRAINE, 2019)
In this work 2-(bis(cyanomethyl) amino)-2-oxoethyl methacrylate (CMA2OEM) molecule has been characterized theoretically. First, the potential energy surface has been calculated to find the lowest energy state of the molecule. ...
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) ...
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, ...
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 ...
Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)
In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of 4-chloro-7-nitrobenzofurazan (NBD-Chloride). The FT-IR (400-4000 cm(-1)) and ...
Synthesis and Raman spectroscopic investigation of a new self-assembly monolayer material 4-[N-phenyl-N-(3-methylphenyl)-amino]-benzoic acid for organic light-emitting devices
(WILEY-BLACKWELL, 2011)
We have synthesized 4-[N-phenyl-N-(3-methylphenyl)-amino]-benzoic acid (4-[PBA]) and investigated its molecular vibrations by infrared and Raman spectroscopies as well as by calculations based on the density functional ...
