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

被引:2
作者
Yamamura, Ryosuke [1 ,2 ]
Suenaga, Taiga [1 ,2 ]
Oura, Masaki [2 ]
Tokushima, Takashi [2 ,3 ]
Takahashi, Osamu [1 ,2 ]
机构
[1] Hiroshima Univ, Dept Chem, Higashihiroshima 7398526, Japan
[2] RIKEN SPring 8 Ctr, Sayo Cho, Sayo, Hyogo 6795148, Japan
[3] Lund Univ, MAX IV Lab, Fotongatan 2, S-22484 Lund, Sweden
关键词
TOTAL-ENERGY CALCULATIONS; GAS-PHASE ACIDITY; BASIS-SETS; AB-INITIO; IONIC-SOLUTIONS; WATER; SPECTRA; PERFORMANCE; DYNAMICS; OXALATE;
D O I
10.1016/j.cplett.2019.136895
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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-C = O,O-1s and O-CO,O-(1) over bars) 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.
引用
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页数:6
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