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Research Paper | Physics Science | India | Volume 6 Issue 1, January 2017
Vibrational Spectra (FT-IR, FT-Raman and NMR) of 1, 5-Difluoro-2,4-dinitrobenzene based on Density Functional Calculations
S. Seshadri [2] | M. Padmavathy [2]
Abstract: The experimental and theoretical study on the structures and vibrations of 1, 5-Difluoro-2, 4-dinitrobenzene (DFDNB) is analyzed. The Fourier transform infrared (FT-IR) spectrum (4000400 cm1) and the Fourier transform Raman (FT-Raman) spectrum (3500100 cm1) of the title molecule have been recorded. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanical (SQM) method. The molecular structures and vibrational frequencies, infrared intensities and Raman scattering actives have been calculated.13C and 1H NMR chemical shifts results were also compared with the experimental values.
Keywords: FT-IR, FT-Raman, PED, SQM, NMR
Edition: Volume 6 Issue 1, January 2017,
Pages: 1683 - 1692
Similar Articles with Keyword 'FTIR'
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Research Paper, Physics Science, India, Volume 7 Issue 4, April 2018
Pages: 1146 - 1160Combined Spectroscopic and DFT Studies of Pyridoxine
R. Padmavathi [3] | S. Gunasekaran [7] | B. Rajamannan [2]
Downloads: 111
Research Paper, Physics Science, India, Volume 6 Issue 11, November 2017
Pages: 2256 - 2269Quantum Chemical Calculations and Experimental Studies on 2(2, 3-dimethylphenyl) Amino Benzoic Acid
R. Padmavathi [3] | S. Gunasekaran [7] | B. Rajamannan [2] | G. R. Ramkumar | G. Sankari | S. Muthu [3]