pH dependence of aqueous oxalic acid observed by X-ray absorption and emission spectroscopy
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In this work, X-ray absorption spectroscopy (XAS) and site-selective X-ray emission spectroscopy (XES) were used to measure the oxygen K-edge (OC=O,1s and OCO − ,1s) of oxalic acid, with theoretical calculations performed to reproduce the spectra observed. Structure sampling of a cluster model was performed using an ab initio molecular dynamics trajectory. Relative XES intensities from core-hole excited state dynamics simulations were calculated using density functional theory (DFT). It was found that the theoretical X-ray absorption and emission spectra well reproduced the experimental spectra and showed a resonant effect between COOH functional groups which is absent in monocarboxylic acids.
|Journal||Chemical Physics Letters|
|Publication status||Published - 2020 Jan 1|