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Research Paper | Physics Science | India | Volume 6 Issue 3, March 2017
Normal Coordinate Analysis, Vibrational Spectroscopy Studies and Quantum Chemical Calculationsof 1,5-Dichloro-2,3-dinitrobenzene
S. Seshadri [2] | M. Padmavathy [2]
Abstract: Extensive vibrational investigations of 1, 5-Dichloro-2, 3-dinitrobenzene (DCDNB) have been carried out with FT-IR and FT-Raman techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. This studies were carried out with Hartree-Fock (HF) method utilizing 6-311+G (d, p) and 6-311++G (d, p) basis sets to determine the structural, vibrational and electronic characteristics of the compound. The mixing of the fundamental modes was determined with the help of potential energy distribution (PED).13C and 1H NMR chemical shifts and the electronic transitions of the molecule are also discussed.
Keywords: FT-IR, FT-Raman, NMR, PED, HF
Edition: Volume 6 Issue 3, March 2017,
Pages: 70 - 81
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]