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Öğe DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules(PLEIADES PUBLISHING INC, 2012) Erdogdu, Y.; Gulluoglu, M. T.; Yurdakul, S.; Dereli, O.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 6-311++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.
