Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10564482 | Vibrational Spectroscopy | 2005 | 6 Pages |
Abstract
FT-IR (in KBr disk) and UV (in aqueous solution) spectra were recorded for lithium, sodium, potassium and/or guanidinium pyruvates and oxamates at room temperature. In parallel, quantum-chemical calculations were performed and vibrational frequencies computed at the DFT(B3LYP)/6-31++G** level. In the experimental FT-IR spectra of solid salts, positions and intensities of the ν(αCO) and νas(COO) bands depend on the cation and also on the anion. Oxamates are intermolecularly associated, while pyruvates are not H-bonded. The Li+, Na+ and K+ cations interact preferentially with oxygens of the COO group in pyruvates and with oxygens of the αCO and COO groups in oxamates. In the UV spectra, cations {H+, Li+, Na+, K+ and (H2N)3C+} have slight influence on the position of the nâÏ* band indicating the same type of interactions in hydrated salts.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Kinga Duczmal, MaÅgorzata Darowska, Ewa D. RaczyÅska,