FT-Raman spectra and charge densities of new anticonvulsant compounds

Derivatives of N-substituted amides of alpha-piperazine-gamma-hydroxybutyric acid display anticonvulsant activity. This study was performed on two representative compounds: Nbenzylamide of alpha-(4-phenylpiperazine)-gamma-hydroxybutyric acid (1) and N-benzylamide of alpha-(4-benzylpiperazine)-gamma-hydroxybutyric acid (9). Comparison of the polycrystalline FT-Raman spectra, differing in spite of the similarity of these molecules enables indication of three regions with noteworthy differences in vibrations for C=O, O-H, and phenyl rings, which are thought to form a pharmacophore. Visualization of the total charge density was found to be very useful for an insight into the strength of the bonds within the carbonyl and hydroxyl groups.