Experimental, anticancer activity and density functional theory study on the vibrational spectra of 2-(4-fluorobenzylideneamino) propanoic acid

2-(4-Fluorobenzylideneamino) propanoic acid was synthesized through the reaction of 4-fluorobenzaldehyde and α-alanine in refluxing EtOH. Its structure was verified by 1H NMR, FTIR and Raman spectroscopy. The ground-state geometries were optimized at B3LYP/6-31G*, B3LYP/6-31 + G** and B3LYP/6-31G** level without symmetry constrains. The vibrational wavenumbers of 4-FA were calculated at same level. The scaled theoretical spectra using B3LYP methods are in a good agreement with the experimental ones. The title compound was tested for anticancer activity of the Hela cell line (using an MTT viability assay) with an IC50 166.6 μg/mL.