A1 Journal article (refereed)
Cationic and Anionic Impact on the Electronic Structure of Liquid Water (2017)
Yin, Z., Inhester, L., Veedu, S. T., Quevedo, W., Pietzsch, A., Wernet, P., Groenhof, G., Foehlisch, A., Grubmüller, H., & Techert, S. (2017). Cationic and Anionic Impact on the Electronic Structure of Liquid Water. Journal of Physical Chemistry Letters, 8(16), 3759-3764. https://doi.org/10.1021/acs.jpclett.7b01392
JYU authors or editors
Publication details
All authors or editors: Yin, Zhong; Inhester, Ludger; Veedu, Sreevidya Thekku; Quevedo, Wilson; Pietzsch, Annette; Wernet, Philippe; Groenhof, Gerrit; Foehlisch, Alexander; Grubmüller, Helmut; Techert, Simone
Journal or series: Journal of Physical Chemistry Letters
ISSN: 1948-7185
eISSN: 1948-7185
Publication year: 2017
Volume: 8
Issue number: 16
Pages range: 3759-3764
Publisher: American Chemical Society
Publication country: United States
Publication language: English
DOI: https://doi.org/10.1021/acs.jpclett.7b01392
Publication open access: Not open
Publication channel open access:
Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/55310
Abstract
Hydration shells around ions are crucial for many fundamental biological and chemical processes. Their local physicochemical properties are quite different from those of bulk water and hard to probe experimentally. We address this problem by combining soft X-ray spectroscopy using a liquid jet and molecular dynamics (MD) simulations together with ab initio electronic structure calculations to elucidate the water–ion interaction in a MgCl2 solution at the molecular level. Our results reveal that salt ions mainly affect the electronic properties of water molecules in close vicinity and that the oxygen K-edge X-ray emission spectrum of water molecules in the first solvation shell differs significantly from that of bulk water. Ion-specific effects are identified by fingerprint features in the water X-ray emission spectra. While Mg2+ ions cause a bathochromic shift of the water lone pair orbital, the 3p orbital of the Cl– ions causes an additional peak in the water emission spectrum at around 528 eV.
Keywords: ions
Free keywords: liquid water; electronic structure; hydration cells
Contributing organizations
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- Research Council of Finland
Ministry reporting: Yes
Reporting Year: 2017
JUFO rating: 3