Molecular structure, vibrational spectral investigation and the confirmation analysis of 4-Methylesculetin molecule

ERDOĞDU Y. , Guzel M., Gulluoglu M. T. , Amalanathan M., Saglam S., Joe I. H.

OPTICS AND SPECTROSCOPY, vol.116, no.3, pp.348-359, 2014 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 116 Issue: 3
  • Publication Date: 2014
  • Doi Number: 10.1134/s0030400x14030059
  • Title of Journal : OPTICS AND SPECTROSCOPY
  • Page Numbers: pp.348-359


In this work, FT-IR, FT-Raman, and FT-NMR spectra of 4-Methylesculetin molecule are presented for the first time. FT-IR, FT-Raman, and FT-NMR spectra of 4MEC have been recorded and analyzed. The FT-IR and FT-Raman spectra of this molecule are recorded at 4000-400 cm(-1) and 50-3500 cm(-1), respectively. The infrared vibrational frequencies, absolute intensities, potential energy profile, HOMO-LUMO plot and NBO analysis of the molecule have been also predicted using Becke's three-parameter hybrid B3LYP method in the density functional theory DFT method. Calculated and experimental data are in good agreement.