Search
Now showing items 1-10 of 12
Spectroscopic studies on 9H-carbazole-9-(4-phenyl) boronic acid pinacol ester by DFT method
(ELSEVIER SCIENCE BV, 2016)
9H-Carbazole-9-(4-phenyl) boronic acid pinacol ester (9-CPBAPE) molecule was investigated by FT-IR, Raman, UV vis, H-1 and C-13 NMR spectra. FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. ...
Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)
In this work, we report anharmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of naphthalene acetic acid (NAA). The optimized geometric bond lengths and bond angles obtained by computation ...
FT-IR, FT-Raman, NMR spectra and DFT calculations on 4-chloro-N-methylaniline
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)
In this work, the vibrational spectral analysis was carried out by using FT-IR and FT-Raman spectroscopy in the range 400-4000 and 50-3500 cm(-1) respectively, for the title molecule. The structural and spectroscopic data ...
Synthesis, FT-IR, FT-Raman, dispersive Raman and NMR spectroscopic study of a host molecule which potential applications in sensor devices
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)
The solid phase FT-IR, FT-Raman and dispersive Raman spectra of the host molecule which potential applications in sensor devices have been recorded in the region 400-4000 and 50-3500 cm(-1), respectively. The spectra were ...
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 ...
FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)
Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 6-aminopenicillanic acid were carried Out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311 G(d,p) ...
Structural and Vibrational Spectroscopy Investigation of the 5-[(diphenyl) amino] Isophthalic Acid Molecule
(AMER INST PHYSICS, 2014)
The molecular structure and vibrations of 5-(diphenyl) amino] isophthalic acid (DPIFA) were investigated by different spectroscopic techniques (such as infrared and Raman). FT-IR, FT-Raman and dispersive Raman spectra were ...
Experimental and theoretical analysis of 2-amino 1-methyl benzimidazole molecule based on DFT
(ELSEVIER SCIENCE BV, 2017)
In this work were shown spectroscopic properties, molecular structure and electronic properties of 2 amino 1 methyl benzimidazole molecule. The theoretical calculations in the title molecule were performed with density ...
