title: Experimental and theoretical vibrational investigation on the saccharinate ion in aqueous solution.
abstract: We combined experimental vibrational spectroscopy (FTIR-Raman) and ab-initio calculations based on the density functional theory (DFT) to predict the structural and vibrational properties of sodium saccharinate in the solid and aqueous solution phases. The structural properties for the saccharinate ion and its dimer, such as the bond order, possible charge-transfer and the topological properties for both rings in the two media were studied by means of the Natural Bond Orbital (NBO) and the Atoms in Molecules theory (AIM) investigation. For a complete assignment of the IR and Raman spectra, the density functional theory calculations were combined with Pulay's scaled quantum mechanics force field (SQMFF) methodology in order to fit the theoretical frequency values to the experimental ones. An agreement between theoretical and available experimental results was found. Four intense bands in the infrared spectrum characteristic of the dimeric species of the compound were detected.
authors.affiliation: Cátedra de Bromatología, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, 4000 San Miguel de Tucumán, Tucumán, Argentina.
authors.forename: Alicia
authors.initials: A
authors.lastname: Brizuela
authors.forename: Elida
authors.initials: E
authors.lastname: Romano
authors.forename: Alisia
authors.initials: A
authors.lastname: Yurquina
authors.forename: Silvano
authors.initials: S
authors.lastname: Locatelli
authors.forename: Silvia Antonia
authors.initials: SA
authors.lastname: Brandán
mesh_terms: D007477:Ions; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D009942:Organometallic Compounds; D012439:Saccharin / Q000737:chemistry*; D012996:Solutions; D013055:Spectrophotometry, Infrared; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D007477:Ions; D009942:Organometallic Compounds; D012996:Solutions; D012439:Saccharin