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Title: DFT and ab-initio study of structure of 1,4-dichloro-2-nitrobenzene
Authors: Kumar, J Senthil
Arivazhagan, M
Keywords: Density functional theory;FTIR;FT-Raman;Vibrational spectra
Issue Date: Oct-2011
Publisher: NISCAIR-CSIR, India
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-1 and 4000-400 cm-1, respectively. The fundamental vibrational frequencies and intensity of vibrational bands have been evaluated using density functional theory (DFT) with standard B3LYP/6-311+G (d,p) and B3LYP/6-311++G (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.
Page(s): 673-678
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.49(10) [October 2011]

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