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

Yamamura, Ryosuke ; Suenaga, Taiga ; Oura, Masaki ; Tokushima, Takashi LU and Takahashi, Osamu (2020) In Chemical Physics Letters 738.
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... (More)

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.

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author
; ; ; and
publishing date
type
Contribution to journal
publication status
published
in
Chemical Physics Letters
volume
738
article number
136895
publisher
Elsevier
external identifiers
  • scopus:85074463878
ISSN
0009-2614
DOI
10.1016/j.cplett.2019.136895
language
English
LU publication?
no
id
9291fd01-2645-4af8-86bc-dfcaf9e6e8d0
date added to LUP
2020-03-28 02:05:11
date last changed
2022-04-18 21:34:47
@article{9291fd01-2645-4af8-86bc-dfcaf9e6e8d0,
  abstract     = {{<p>In this work, X-ray absorption spectroscopy (XAS) and site-selective X-ray emission spectroscopy (XES) were used to measure the oxygen K-edge (O<sub>C=O,1s</sub> and O<sub>CO</sub> <sup>−</sup> <sub>,1s</sub>) 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.</p>}},
  author       = {{Yamamura, Ryosuke and Suenaga, Taiga and Oura, Masaki and Tokushima, Takashi and Takahashi, Osamu}},
  issn         = {{0009-2614}},
  language     = {{eng}},
  month        = {{01}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics Letters}},
  title        = {{pH dependence of aqueous oxalic acid observed by X-ray absorption and emission spectroscopy}},
  url          = {{http://dx.doi.org/10.1016/j.cplett.2019.136895}},
  doi          = {{10.1016/j.cplett.2019.136895}},
  volume       = {{738}},
  year         = {{2020}},
}