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Research Article
Density functional theory calculations and vibrational spectra of 2-bromo-4-chloro phenol and 2-chloro-4-nitro phenol
Article first published online: 6 MAY 2009
DOI: 10.1002/jrs.2297
Copyright © 2009 John Wiley & Sons, Ltd.
1097-4555/asset/cover.gif?v=1&s=d2563a28f6ee44d20c855dfca1ce107304920493 "Journal of Raman Spectroscopy")
Additional Information
How to Cite
Krishnakumar, V., Jayamani, N., Mathammal, R. and Parasuraman, K. (2009), Density functional theory calculations and vibrational spectra of 2-bromo-4-chloro phenol and 2-chloro-4-nitro phenol. J. Raman Spectrosc., 40: 1551–1556. doi: 10.1002/jrs.2297
Publication History
- Issue published online: 11 NOV 2009
- Article first published online: 6 MAY 2009
- Manuscript Accepted: 15 MAR 2009
- Manuscript Received: 12 FEB 2009
Keywords:
- vibrational spectra;
- 2-bromo-4-chloro phenol;
- 2-chloro-4-nitro phenol;
- DFT calculations;
- vibrational analysis
Abstract
FTIR and FT Raman spectra of 2-bromo-4-chloro phenol (BCP) and 2-chloro-4-nitro phenol (CNP) were recorded in the region 4000–400 and 4000–50 cm−1, respectively. The molecular structure, geometry optimization, and vibrational wavenumbers were investigated. The spectra were interpreted with the aid of normal coordinate analysis based on density functional theory (DFT) using the standard B3LYP/6-31G** method and basis set combination and was scaled using multiple scale factors, which yield good agreement between the observed and calculated wavenumbers. The results of the calculations are applied to simulate the infrared and Raman spectra of the title compounds, which showed excellent agreement with the observed spectra. Copyright © 2009 John Wiley & Sons, Ltd.