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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.49 [2011] >
IJPAP Vol.49(10) [October 2011] >
| 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 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.49(10) [October 2011]
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