Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 3,4-diamino benzophenone

The vibrational spectra of 3,4-diamino benzophenone (DABP) have been computed using B3LYP methodology and 6-31G* and 6-31G** basis sets. The solid phase FTIR and FT-Raman spectra were recorded in the region 4000–400 cm −1 and 3500–100 cm −1, respectively. A close agreement was achieved between the o...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2005-12, Vol.62 (4), p.1081-1088
Main Authors: Krishnakumar, V., Muthunatesan, S., Keresztury, Gabor, Sundius, Tom
Format: Article
Language:English
Subjects:
Benzophenones - chemistry
DFT calculation
Infrared and Raman spectra
Ketones - analysis
Models, Chemical
Phenylenediamines
Quantum Theory
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman
Vibrational analysis
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Summary:The vibrational spectra of 3,4-diamino benzophenone (DABP) have been computed using B3LYP methodology and 6-31G* and 6-31G** basis sets. The solid phase FTIR and FT-Raman spectra were recorded in the region 4000–400 cm −1 and 3500–100 cm −1, respectively. A close agreement was achieved between the observed and calculated frequencies by employing normal coordinate calculations. The observed and simulated spectra were found to be well comparable.
ISSN:1386-1425
DOI:10.1016/j.saa.2005.04.004