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IJPAP Vol.47 [2009] >
IJPAP Vol.47(07) [July 2009] >
| Title: | Molecular structure, vibrational spectroscopic studies and analysis of 2-fluoro-5-methylbenzonitrile |
| Authors: | Sundaraganesan, N
Elango, G
Sebastian, S
Subramani, P |
| Keywords: | Molecular structure
Vibrational spectroscopy
Quantum mechanical calculations
Benzonitrile
Density functional theory |
| Issue Date: | Jul-2009 |
| Publisher: | CSIR |
| Abstract: | Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 2-fluoro-5-methyl-benzonitrile (2F5MBN) have been carried out by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p), cc-pvdz, Aug-cc-pvdz as basis sets. The optimized geometrical parameters obtained by DFT calculations are found to be in good agreement with experimental X-ray data. The best level of theory in order to reproduce the experimental wavenumbers is B3LYP method with the 6-311++G(d,p) basis set. 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 2F5MBN has also been reported. The entropy of the compound under study is also performed at /B3LYP/ 6-311++G(d,p), cc-pvdz, Aug-cc-pvdz levels. The theoretical spectrogram for FT-IR and FT-Raman spectra of the molecule have been constructed. |
| Page(s): | 481-490 |
| ISSN: | 0975-1041 (Online); 0019-5596 (Print) |
| Source: | IJPAP Vol.47(07) [July 2009]
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