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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.49 [2011] >
IJPAP Vol.49(08) [August 2011] >
| Title: | Molecular structure and vibrational spectroscopic studies of 1-nitro-4-(trifluoromethoxy) benzene by density functional method |
| Authors: | Arivazhagan, M
Jeyavijayan, S |
| Keywords: | FTIR
FT-Raman
1-nitro-4-(trifluoromethoxy) benzene
DFT calculation |
| Issue Date: | Aug-2011 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | Fourier
transform infrared (FTIR) and FT-Raman spectra of 1-nitro-4-(trifluoromethoxy)
benzene have been recorded in the region 4000-400 cm−1 and 3500-50
cm−1, respectively. Both the spectra have been analyzed on the basis
of C1 point group symmetry and interpreted with the aid of normal
coordinate analysis (NCA). Quantum mechanical calculations of energies,
optimized geometries and fundamental vibrational wavenumbers were evaluated
using the density functional theory (DFT) with standard B3LYP method employing
the 6-31+G(d,p) basis set. The vibrational frequencies which were determined
experimentally from the spectral data are compared with those obtained
theoretically from DFT calculations. The difference between the observed and
calculated wavenumber values in the molecule is marginal. Thermodynamic
properties like entropy, heat capacity, zero point energy have been calculated
for the molecule. Unambiguous vibrational assignment of all the fundamentals
was made using the total energy distribution (TED) |
| Page(s): | 516-522 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.49(08) [August 2011]
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