Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1237128 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2005 | 7 Pages |
Abstract
The solid phase FT-IR and FT-Raman spectra of 4,5-dichloro-3-hydroxypyridazine have been recorded in the regions 4000-400Â cmâ1 and 3500-100Â cmâ1, respectively. The spectra were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G* and B3LYP/6-311+G** method and basis set combinations. The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The IR and Raman spectra were predicted theoretically and compared with the experimental spectra.
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Authors
V. Krishnakumar, R. Ramasamy,