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dc.contributor.authorKumar, J Senthil-
dc.contributor.authorArivazhagan, M-
dc.identifier.issn0975-1041 (Online); 0019-5596 (Print)-
dc.description.abstractThe 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.en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJPAP Vol.49(10) [October 2011]en_US
dc.subjectDensity functional theoryen_US
dc.subjectVibrational spectraen_US
dc.titleDFT and ab-initio study of structure of 1,4-dichloro-2-nitrobenzeneen_US
Appears in Collections:IJPAP Vol.49(10) [October 2011]

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