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Fourier transform Raman spectra (in aqueous solution) of serine and tetraaqua serine aluminium(III) cation complex: [Al(Ser)(H 2 O) 4 ] 2+ . DFT: B3LYP/3–21G structural and vibrational calculations
Author(s) -
Téllez S. Claudio A.,
de Moraes Silva Andrea,
Felcman Judith
Publication year - 2004
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1075
Subject(s) - raman spectroscopy , chemistry , density functional theory , aqueous solution , serine , molecule , crystallography , analytical chemistry (journal) , computational chemistry , physics , organic chemistry , quantum mechanics , enzyme
The tetraaquaserine aluminium(III) cation complex was prepared from a mixture of solutions 5 mol l −1 of Al(NO 3 ) 3 ·9H 2 O and serine (Ser) at pH 0.5. Raman spectra of serine and of serine with Al(NO 3 ) 3 ·9H 2 O, 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)(H 2 O) 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)(H 2 O) 4 ] 2+ . Copyright © 2004 John Wiley & Sons, Ltd.