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, cilt.116, sa.3, ss.348-359, 2014 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 116 Sayı: 3
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1134/s0030400x14030059
  • Dergi Adı: OPTICS AND SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.348-359
  • Gazi Üniversitesi Adresli: Evet

Özet

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.