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Scaled quantum chemical studies on the vibrational spectra of 4-bromo benzonitrile.
- Source :
-
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2009 Jan; Vol. 71 (5), pp. 1810-3. Date of Electronic Publication: 2008 Jul 09. - Publication Year :
- 2009
-
Abstract
- The vibrational spectra of 4-bromo benzonitrile have been reported. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311+G basis set combination and were scaled using various scale factors which yielded a good agreement between observed and calculated frequencies. The vibrational spectra were interpreted with the aid of normal coordinate analysis. The results of the calculations were applied to simulated infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra.
Details
- Language :
- English
- ISSN :
- 1386-1425
- Volume :
- 71
- Issue :
- 5
- Database :
- MEDLINE
- Journal :
- Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 18715825
- Full Text :
- https://doi.org/10.1016/j.saa.2008.06.037