FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2,4-dinitrophenylhydrazine.
The FTIR and FT-Raman spectra of 2,4-dinitrophenylhydrazine (2,4-DNPH) has been recorded in the region 4000-400 and 3500-50cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2,4-DNPH were obtained by the ab initio and density functional theory (DFT) levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311G(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. sundaraganesan_n2003@yahoo.co.in
Ayyappan
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S
Umamaheswari
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H
Joshua
B Dominic
BD
D006834:Hydrazines / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
D006834:Hydrazines; C446799:dinitrophenylhydrazine