期刊
JOURNAL OF RAMAN SPECTROSCOPY
卷 40, 期 11, 页码 1551-1556出版社
JOHN WILEY & SONS LTD
DOI: 10.1002/jrs.2297
关键词
vibrational spectra; 2-bromo-4-chloro phenol; 2-chloro-4-nitro phenol; DFT calculations; vibrational analysis
类别
资金
- Sophisticated Analytical Instrumentation Facility (SAIF), IIT Madras, Chennai
- Nehru Memorial College, Puthanampatti, Trichirappalli, India
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 (C) 2009 John Wiley & Sons, Ltd.
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