Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1237250 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2009 | 6 Pages |
Abstract
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.
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Authors
Min Ruan, Yong Ye, Yuanzhi Song, Qiongyao Zhang, Yueping Zhao,