Normal Coordinate Analysis, Vibrational Spectroscopy Studies and Quantum Chemical Calculationsof 1,5-Dichloro-2,3-dinitrobenzene
نویسندگان
چکیده
Extensive vibrational investigations of 1,5-Dichloro-2,3-dinitrobenzene (DCDNB) have been carried out with FT-IR and FTRaman 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). 13 C and 1 H NMR chemical shifts and the electronic transitions of the molecule are also discussed.
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