Experimental and theoretical vibrational investigation on the saccharinate ion in aqueous solution

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Alicia Beatriz BrizuelaSilvia A Brandán

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.

References

Mar 13, 2010·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S A BrandánA Ben Altabef
Jun 15, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·C D ContrerasS A Brandán

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Citations

Oct 30, 2012·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Oscar Enrique PiroSilvia Antonia Brandán
Jun 10, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Fernando E ChainSilvia Antonia Brandán
May 1, 2016·Carbohydrate Research·Maximiliano Alberto IramainSilvia Antonia Brandán
Aug 11, 2012·Carbohydrate Research·Alicia Beatriz BrizuelaSilvia Antonia Brandán
Dec 17, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Fernando E ChainSilvia A Brandán
Dec 3, 2013·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Houcine GhallaHenryk T Flakus
Dec 31, 2016·Journal of Molecular Modeling·Nursel AcarEmine Coşkun

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