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Indian Journal of Pure & Applied Physics (IJPAP) >
IJPAP Vol.50 [2012] >
IJPAP Vol.50(09) [September 2012] >
| Title: | FTIR, FT-Raman spectra and DFT analysis of m-nitrobenzaldehyde oxime |
| Authors: | Jeyavijayan, S
Arivazhagan, M |
| Keywords: | FTIR
FT-Raman
DFT Calculations
m-Nitrobenzaldehyde oxime |
| Issue Date: | Sep-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The Fourier
transform infrared (FTIR) and FT-Raman spectra of m-nitrobenzaldehyde oxime (MNBO) have been recorded in the regions
4000-400 cm-1 and 3500-50 cm-1, respectively. Utilizing the observed FTIR and FT-Raman data, a
complete vibrational assignment and analysis of the fundamental modes of the
compound have been carried out. The optimum molecular geometry, harmonic
vibrational frequencies, infrared intensities and Raman scattering activities,
have been calculated by density functional theory (DFT/B3LYP) method with
6-31+G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most
of the fundamentals is very small. A detailed interpretation of the infrared
and Raman spectra of MNBO is also reported based on total energy distribution
(TED). The calculated HOMO and LUMO energies show that charge transfer occur
within the molecule.
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| Page(s): | 623-632 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.50(09) [September 2012]
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