Optics and Spectroscopy

, Volume 113, Issue 6, pp 596–606 | Cite as

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

  • Y. Erdogdu
  • B. Eskioǧlu
  • M. T. Güllüoǧlu
Spectroscopy of Atoms and Molecules


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).


High Occupy Molecular Orbital Lower Unoccupied Molecular Orbital Tautomeric Form Molecular Electrostatic Potential Thermo Election 
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Copyright information

© Pleiades Publishing, Ltd. 2012

Authors and Affiliations

  • Y. Erdogdu
    • 1
  • B. Eskioǧlu
    • 1
  • M. T. Güllüoǧlu
    • 1
  1. 1.Department of PhysicsAhi Evran Univ. KirsehirKirsehirTurkey

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