Fourier transform Raman spectra (in aqueous solution) of serine and tetraaqua serine aluminium(III) cation complex: [Al(Ser)(H2O)4]2+. DFT: B3LYP/3-21G structural and vibrational calculations

The tetraaquaserine aluminium(III) cation complex was prepared from a mixture of solutions 5 mol l−1 of Al(NO3)3·9H2O and serine (Ser) at pH 0.5. Raman spectra of serine and of serine with Al(NO3)3·9H2O, both in aqueous solution, show that four water molecules participate in the coordination sphere of Al(III). Density functional theory calculations, DFT: B3LYP/3–21G, were performed for serine and for the [Al(Ser)(H2O)4]2+ cation complex. The vibrational results agree well with the experimental fourier transform (FT) Raman spectra in the higher and low‐energy regions. For serine, the observed FT‐Raman spectrum matches the DFT‐calculated spectrum. Approximate assignments of the vibrational modes were made for both compounds. DFT‐calculated geometric parameters are also given for serine and [Al(Ser)(H2O)4]2+. Copyright © 2004 John Wiley & Sons, Ltd.