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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
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Appears in Collections:IJPAP Vol.49(08) [August 2011]

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