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|Title:||DFT and <i style="">ab-initio</i> study of structure of 1,4-dichloro-2-nitrobenzene|
|Authors:||Kumar, J Senthil|
|Keywords:||Density functional theory|
|Abstract:||The vibrational spectroscopy of 1,4-dichloro-2-nitrobenzene (DCNB) by means of quantum chemical calculations has been studied. The FT-Raman and FT-IR spectra of DCNB have been recorded in the region 3500-50 cm<sup>-1</sup> and 4000-400 cm<sup>-1</sup>, respectively. The fundamental vibrational frequencies and intensity of vibrational bands have been evaluated using density functional theory (DFT) with standard B3LYP/6-311+G<sup> </sup>(d,p) and B3LYP/6-311++G<sup> </sup>(d,p) basis set combinations for optimized geometries. The observed FT-IR and FT-Raman vibrational frequencies have been anlaysed and compared with theoretically predicted vibrational frequencies. The assignments of bands to various normal modes of molecule have also been carried out.|
|ISSN:||0975-1041 (Online); 0019-5596 (Print)|
|Appears in Collections:||IJPAP Vol.49(10) [October 2011]|
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