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IJPAP Vol.50 [2012] >
IJPAP Vol.50(01) [January 2012] >
| Title: | DFT studies and vibrational spectra of 2-bromomethyl-4-nitroanisole |
| Authors: | Arivazhagan, M
Prabhakaran, S |
| Keywords: | FTIR
FT-Raman
Density functional theory
HF
Vibrational assignment
2-bromomethyl-4-nitroanisole |
| Issue Date: | Jan-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The molecular
vibrations of 2-bromomethyl-4-nitroanisole (BMNA) have been investigated in
polycrystalline sample at room temperature by Fourier transform infrared (FTIR)
and FT-Raman spectroscopies. The solid phase FTIR and
FT-Raman spectra of the title compound have been recorded in the regions
4000-400 and 3500-100 cm-1, respectively. The spectra have been interpreted with the aid of
normal coordinate analysis following full structure optimization and force
field calculations based on ab-initio
HF/6-31+G(d,p) and density functional theory (DFT) using standard
B3LYP/6-31+G(d,p) method and basis set combination. The geometries and normal
modes of vibration obtained from the DFT method are in good agreement with the
experimental data. The total energy distribution (TED) values obtained reflect
the correctness of the vibrational assignments. |
| Page(s): | 26-33 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.50(01) [January 2012]
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