DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules |
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Authors: | Y Erdogdu M T Güllüo?lu S? Yurdakul ? Dereli |
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Institution: | 1. Department of Physics, Ahi Evran University, 40040, Kirsehir, Turkey 2. Department of Physics, Gazi University, 06500, Ankara, Turkey 3. A. Kele?o?lu Education Faculty, Department of Physics, Selcuk University, 42090, Konya, Turkey
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Abstract: | The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Chlorophenyl)-1H-imidazole (4-ClPI) was recorded and analyzed. Density functional method has been used to compute optimized geometry, vibrational wavenumbers and NMR spectra of the 4-ClPI. Only one tautomeric form was found most stable by using B3LYP functional with the 6?C311++G(d,p) as basis sets. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution (TED) following the scaled quantum mechanical force field methodology. |
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