FTIR, FT-Raman spectra and ab initio DFT vibrational analysis of 2,4-dichloro-6-nitrophenol.
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.
Sundaraganesan
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N
Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608002, India. sundaragasnesan_n2003@yahoo.co.in
Anand
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B
Dominic Joshua
B
B
D002244:Carbon / Q000032:analysis; D006859:Hydrogen / Q000032:analysis; D008958:Models, Molecular; D008968:Molecular Conformation; D009585:Nitrogen Dioxide / Q000032:analysis; D009596:Nitrophenols / Q000737:chemistry*; D010100:Oxygen / Q000032:analysis; D011166:Porphyrins / Q000032:analysis; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D014732:Vibration
C518754:2,4-dichloro-6-nitrophenol; D009596:Nitrophenols; D011166:Porphyrins; C006969:chlorin; D002244:Carbon; D006859:Hydrogen; D009585:Nitrogen Dioxide; D010100:Oxygen