FTIR, FT-Raman spectra and ab initio DFT vibrational analysis of 2,4-dichloro-6-nitrophenol.
Spectrochim Acta A Mol Biomol Spectrosc, 2006/12;65(5):1053-62.
Sundaraganesan N[1], Anand B, Dominic Joshua B
Affiliations
PMID: 16716652
Impact factor: 4.831
Abstract
The FTIR and FT-Raman spectra of 2,4-dichloro-6-nitrophenol (2,4-DC6NP) has been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of (2,4-DC6NP) were obtained by the ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311+G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.
MeSH terms
Carbon; Hydrogen; Models, Molecular; Molecular Conformation; Nitrogen Dioxide; Nitrophenols; Oxygen; Porphyrins; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Vibration
More resources
EndNote: Download