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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. ...
Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)
Bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane (BAMTP) was synthesized and characterized by FT-IR and FT -Raman spectra. Gas phase structure of BAMTP was examined under density functional theory B3LYP/6-311 ++G(d, p) ...
Structural, vibrational and hyperpolarizability calculation of (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)
The (E)-2-(2-hydroxybenzylideneamino)-3-methylbutanoic acid (E)-2HBAMBA was synthesized. The FT-IR, FT-Raman and UV-vis spectra have been recorded and characterized. Theoretical wavenumbers along with IR and Raman intensities ...
Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 2-aminobenzimidazole
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)
In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and HOMO-LUMO analysis of 2-aminobenzimidazole (2-ABD). The FTIR (400-4000 cm(-1)) and FT-Raman ...
FT-IR, FT-Raman, NMR spectral analysis and theoretical NBO, HOMO-LUMO analysis of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)ethane by ab initio HF and DFT methods
(ELSEVIER, 2010)
A combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of bis(4-amino-5-mercapto-1,2,4-mazol-3-yl) ethane (BAMTE) The FT-IR and FT-Raman spectra of BAMTE were ...
Infrared and Raman spectra, vibrational assignment, NBO analysis and DFT calculations of 6-aminoflavone
(ELSEVIER SCIENCE BV, 2010)
In this study, the experimental and theoretical study on the FT-infrared and FT-Raman spectra of 6-aminoflavone (6AF) are presented. The FT-IR (4000-400 cm(-1)) and FT-Raman (3500-50 cm(-1)) spectral measurements of solid ...
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 ...
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 ...
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 ...