Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 3,4-diamino benzophenone.
作者信息
Krishnakumar V, Muthunatesan S, Keresztury Gabor, Sundius Tom
机构信息
Department of Physics, Periyar University, Salem 636011, India.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2005 Dec;62(4-5):1081-8. doi: 10.1016/j.saa.2005.04.004. Epub 2005 Jun 8.
PMID:15946895
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 4000-400 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.
摘要
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