Search
Now showing items 1-10 of 28
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) ...
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 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 ...
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 spectra and scaled quantum mechanical study of 4-amino-1-benzylpiperidine
(ELSEVIER, 2011)
In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra of 4-amino-1-benzyl piperidine (4A1BP). The FT-IR and FT-Raman spectrum have been recorded in the region ...
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, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: A combined experimental and theoretical analysis
(2011)
This work presents the synthesis and characterization of a novel compound, 3-(4-Methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile (abbreviated as 3-(4MP)-2-(4-NP)-AN, C 16H 12N 2O 3). The spectroscopic properties of the ...
Study on molecular structure and vibrational spectra of (triphenylphosphoranylidene) acetaldehyde using DFT: A combined experimental and quantum chemical approach
(ELSEVIER, 2012)
In the present study, an exhaustive conformational search of the (triphenylphosphoranylidene) acetaldehyde has been performed. The FT-IR spectrum of this compound was recorded in the region 4000-400 cm(-1). The FT-Raman ...
Molecular structure and vibrational spectra of 2,6-bis(benzylidene)cyclohexanone: A density functional theoretical study
(PERGAMON-ELSEVIER SCIENCE LTD, 2011)
The near-infrared Fourier transform (NIR-FT) Raman and Fourier transform infrared (FT-IR) spectral analyses of 2,6-bis(benzylidene)cyclohexanone (BBC) molecule, a potential drugs for the treatment of P388 leukemia cells, ...
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) ...