DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules

ERDOĞDU Y., Gulluoglu M. T., Yurdakul S., Dereli O.

OPTICS AND SPECTROSCOPY, cilt.113, sa.1, ss.23-32, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 113 Sayı: 1
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1134/s0030400x12070089
  • Dergi Adı: OPTICS AND SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.23-32
  • Gazi Üniversitesi Adresli: Evet

Özet

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.