Theoretical investigations on the molecular structure and vibrational spectral analysis of 4-methyl 2-phenylimidazole


ERDOĞDU Y., Eskioglu B., Gulluoglu M. T.

OPTICS AND SPECTROSCOPY, vol.113, no.6, pp.596-606, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 113 Issue: 6
  • Publication Date: 2012
  • Doi Number: 10.1134/s0030400x12090032
  • Journal Name: OPTICS AND SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.596-606
  • Gazi University Affiliated: No

Abstract

The FT-IR, FT-Raman and FT-NMR spectra of 4-Methyl-2-phenylimidazole (4M2PI)molecule was recorded and analyzed. The tautomeric, structural and spectroscopic analysis of the title molecule was made by using density functional harmonic calculations. For the title molecule, only one tautomeric form was found most stable structure by using B3LYP level with the 6-311G++(d,p) as basis set. Selected experimental bands were assigned and characterized based on the scaled theoretical wave numbers by their total energy distribution (TED). DOI: 10.1134/S0030400X12090032