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, vol.113, no.1, pp.23-32, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 113 Issue: 1
  • Publication Date: 2012
  • Doi Number: 10.1134/s0030400x12070089
  • Journal Name: OPTICS AND SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.23-32
  • Gazi University Affiliated: Yes

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 6-311++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.