Computational study of structure and vibration of Schiff base of furfural and glycine

Eight conformers of Schiff base between furfural and glycine suitable for complex formation were studied using AMI, ab initio HF and DFT (B3LYP) methods. It was found that conformer I is more stable and used for further studies. DFT, HF, MP2 and AMI calculations were carried out to study its structure. The geometry was optimized using the Eigenvector method and 6-31G* basis set was employed. Vibrational spectrum was calculated using HF, MP2 and AM1 methods. The bond lengths, bond angles, dihedrals and vibrational frequencies calculated by different methods compare each other. The Schiff base is potentially tridentate capable of binding through furan oxygen, imino nitrogen and carboxylato oxygen atoms.