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

Abstract

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.