"Theoretical Study of Structural Properties and Energies of a 2- Aminophenol -Vanillin Molecule"

Abstract

"A theoretical study of the structure of 2-aminophenol -vanillin Compound are reported in this work and we will report a combined experimental and theoretical study on the molecular structure, vibrational spectra and energies of 2-aminophenol -vanillin Compound. The calculated parameters are in good agreement with the corresponding experimental values. The FTIR spectrum in the range of 400–4000 cm−1 of 2-aminophenol -vanillin Compound has been recorded. The molecular geometry and vibrational frequencies and energies in the ground state are calculated using the density function theory DFT (B3LYP, CAM-B3LYP) methods with 6-311G** basis sets. The calculated HOMO (High Occupied Molecular Orbital) and LUMO (Low Unoccupied Molecular Orbital) energies also confirm that charge transfer occurs within the molecule. The geometries and normal modes of vibrations obtained from B3LYP/ CAM-B3LYP /6-311G** calculations are in good agreement with the experimentally observed data."