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

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• 作者：Alicia Brizuela^a ; Elida Romano^b ; Alisia Yurquina^b ; Silvano Locatelli^c ; Silvia Antonia Brandá ; n^b ; ^{sbrandan@fbqf.unt.edu.ar}
• 关键词：Saccharinate ion ; Vibrational spectra ; Molecular structure ; Force field ; DFT calculations
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：September, 2012
• 卷：95
• 期：Complete
• 页码：399-406
• 文件大小：498 K

摘要

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鈥檚 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.