June 04, 2024

[Press Release] Soft X-ray absorption spectroscopy analysis of isolated water molecules within aqueous acetonitrile solutions

Release Summary

Herein, the O K-edge X-ray absorption spectroscopy (XAS) profile of an aqueous acetonitrile solution presented a distinct sharp peak not commonly observed in the corresponding profile of liquid water. Inner-shell calculations coupled with molecular dynamics simulations revealed that this sharp peak originated from isolated water molecules surrounded by acetonitrile molecules, rather than from water clusters. Hence, O K-edge XAS could facilitate the electronic-structural analysis of isolated water molecules, differentiating their contributions from those of small water clusters.

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Information of the paper

  • Author : Masanari Nagasaka (SOKENDAI)
  • Journal Name : The Journal of Physical Chemistry Letters
  • Journal Title : “Probing Isolated Water Molecules in Aqueous Acetonitrile Solutions Using Oxygen K‑Edge X‑ray Absorption Spectroscopy”
  • DOI: 10.1021/acs.jpclett.4c01087

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