FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole |
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Authors: | Y Erdogdu D Manimaran M T Güllüo?lu M Amalanathan I Hubert Joe S? Yurdakul |
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Institution: | 2101. Department of Physics, Centre for Molecular and Biophysics Research, Mar Ivanios College, Thiruvananthapuram, 695 015, Kerala, India 1101. Department of Physics, Ahi Evran University, 40040, Kirsehir, Turkey 3101. Department of Physics, Gazi University, 06500, Ankara, Turkey
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Abstract: | The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Fluoro-phenyl)-1H-imidazole (4-FPI) were recorded and analyzed. Density functional method (B3LYP level with the 6–311G(d, p) and 6–311++G(d, p) and cc-pVQZ as basis sets) has been used to compute optimized geometry, vibrational wavenumbers of the 4-FPI. Only one tautomeric form was found most stable by using DFT/B3LYP. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution following the scaled quantum mechanical force field methodology. Potential Energy Surface scan studies has also been carried out by ab initio calculations with the same basis sets. |
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