pH dependence of aqueous oxalic acid observed by X-ray absorption and emission spectroscopy

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Abstract

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.

Details

Authors
External organisations
  • Hiroshima University
  • RIKEN SPring-8 center
Original languageEnglish
Article number136895
JournalChemical Physics Letters
Volume738
Publication statusPublished - 2020 Jan 1
Publication categoryResearch
Peer-reviewedYes
Externally publishedYes