Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9756957 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2005 | 8 Pages |
Abstract
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 4000-400Â cmâ1 and 3500-100Â cmâ1, 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.
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Authors
V. Krishnakumar, S. Muthunatesan, Gabor Keresztury, Tom Sundius,