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Controlling the pH of aqueous succinic and maleic acids analyzed by X-ray absorption spectroscopy

Okada, Risa ; Adachi, Rikuya ; Yamamura, Ryosuke ; Suenaga, Taiga ; Tokushima, Takashi LU orcid ; Horikawa, Yuka ; Oura, Masaki and Takahashi, Osamu (2026) In Physical chemistry chemical physics : PCCP 28(16). p.9910-9916
Abstract

X-ray absorption spectroscopy (XAS) measurements were performed at the oxygen K-edge using aqueous solutions of succinic and maleic acids. Molecular dynamics simulations were employed to perform structural sampling and calculate the theoretical spectra using the framework of the density functional theory. When the pH was varied, the first peak in the XAS profiles exhibited different behaviors for succinic and maleic acids. This peak behavior was reproduced using theoretical calculations. Maleic acid, which has a double bond between its central carbon atoms, exhibits resonance effects between its two carboxyl groups. Because this resonance effect was not observed for succinic acid, it was considered to account for the different peak... (More)

X-ray absorption spectroscopy (XAS) measurements were performed at the oxygen K-edge using aqueous solutions of succinic and maleic acids. Molecular dynamics simulations were employed to perform structural sampling and calculate the theoretical spectra using the framework of the density functional theory. When the pH was varied, the first peak in the XAS profiles exhibited different behaviors for succinic and maleic acids. This peak behavior was reproduced using theoretical calculations. Maleic acid, which has a double bond between its central carbon atoms, exhibits resonance effects between its two carboxyl groups. Because this resonance effect was not observed for succinic acid, it was considered to account for the different peak shifts. Hydrogen bonding analyses of the water molecules surrounding succinic and maleic acids were performed to elucidate the structure of the water network.

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author
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publishing date
type
Contribution to journal
publication status
published
subject
in
Physical chemistry chemical physics : PCCP
volume
28
issue
16
pages
7 pages
publisher
Royal Society of Chemistry
external identifiers
  • pmid:41919351
  • scopus:105034397935
ISSN
1463-9084
DOI
10.1039/d6cp00520a
language
English
LU publication?
no
id
c4eb4850-8c05-4de6-9379-b52eb467806b
date added to LUP
2026-05-08 09:11:12
date last changed
2026-08-30 18:56:03
@article{c4eb4850-8c05-4de6-9379-b52eb467806b,
  abstract     = {{<p>X-ray absorption spectroscopy (XAS) measurements were performed at the oxygen K-edge using aqueous solutions of succinic and maleic acids. Molecular dynamics simulations were employed to perform structural sampling and calculate the theoretical spectra using the framework of the density functional theory. When the pH was varied, the first peak in the XAS profiles exhibited different behaviors for succinic and maleic acids. This peak behavior was reproduced using theoretical calculations. Maleic acid, which has a double bond between its central carbon atoms, exhibits resonance effects between its two carboxyl groups. Because this resonance effect was not observed for succinic acid, it was considered to account for the different peak shifts. Hydrogen bonding analyses of the water molecules surrounding succinic and maleic acids were performed to elucidate the structure of the water network.</p>}},
  author       = {{Okada, Risa and Adachi, Rikuya and Yamamura, Ryosuke and Suenaga, Taiga and Tokushima, Takashi and Horikawa, Yuka and Oura, Masaki and Takahashi, Osamu}},
  issn         = {{1463-9084}},
  language     = {{eng}},
  month        = {{04}},
  number       = {{16}},
  pages        = {{9910--9916}},
  publisher    = {{Royal Society of Chemistry}},
  series       = {{Physical chemistry chemical physics : PCCP}},
  title        = {{Controlling the pH of aqueous succinic and maleic acids analyzed by X-ray absorption spectroscopy}},
  url          = {{http://dx.doi.org/10.1039/d6cp00520a}},
  doi          = {{10.1039/d6cp00520a}},
  volume       = {{28}},
  year         = {{2026}},
}