Microheterogeneity in Aqueous Acetonitrile Solution Probed by Soft X-ray Absorption Spectroscopy.,The Journal of Physical Chemistry B

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Microheterogeneity in Aqueous Acetonitrile Solution Probed by Soft X-ray Absorption Spectroscopy.
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-02-10 , DOI: 10.1021/acs.jpcb.0c00551
Masanari Nagasaka _{1,

2} , Hayato Yuzawa ₁ , Nobuhiro Kosugi _{1,

2}

Affiliation

Chemical processes in solution are influenced by microheterogeneity (MH), where two liquids seem to be mixed in a macroscopic scale but are microscopically inhomogeneous. We have investigated one of the simplest MH systems, aqueous acetonitrile solution, using soft X-ray absorption spectroscopy (XAS). Molecular interactions of acetonitrile were revealed by C and N K-edge XAS at different concentrations, and those of solvent water were separately revealed by O K-edge XAS. The energy shift of the C≡N π* peak at the C K-edge shows three characteristic concentration regions and a phase-transition-like behavior between them. By comparing the energy shifts in XAS spectra with ab initio quantum chemical inner-shell calculations, we have determined local structures of acetonitrile-water mixtures in three concentration regions and found that the dipole interaction between acetonitrile and water is the key structure to emerge the MH state in the middle concentration region.

中文翻译：

乙腈水溶液中微异质性的软X射线吸收光谱分析。

溶液中的化学过程受微异质性（MH）的影响，其中两种液体似乎在宏观上混合在一起，但在微观上是不均匀的。我们已经使用软X射线吸收光谱法（XAS）研究了最简单的MH系统之一，乙腈水溶液。乙腈的分子相互作用通过C和N K-edge XAS在不同浓度下揭示，而溶剂水的相互作用则通过O K-edge XAS进行揭示。在C K边缘的C≡Nπ*峰的能量位移显示了三个特征浓度区域以及它们之间的类似相变行为。通过比较XAS光谱中的能量位移和从头算起的量子化学内壳计算，

更新日期：2020-02-11

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