Investigations of FT-IR, FT-Raman, FT-NMR spectra and quantum chemical computations of Esculetin molecule

In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and electronic properties of Esculetin (ESC). The FT-IR, FT-Raman and FT-NMR spectra have been recorded and analyzed. The molecular geometry, harmonic vibrational frequencies, chemical shifts, HOMO, LUMO energies and molecular electrostatic potential map of ESC have been calculated by using Density Functional Theory (B3LYP) with 6-311G++(d,p), cc-pVDZ, cc-pVQZ and cc-pVTZ basis sets.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► FT-IR, FT-Raman and FT-NMR spectra of Esculetin molecule are recorded and analyzed. ► Theoretical approach to spectra based on DFT (B3LYP) method with 6-311++G(d,p), cc-pVDZ, cc-pVTZ and cc-pVQZ basis sets. ► The observed and calculated FT-IR, FT-Raman, 1H and 13C NMR chemical shifts are in close agreement. ► The most stable conformer has been predicted. ► All calculations are calculated theoretically using Gaussian 09 and Spartan 10 software.