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., . . . Techert, S. (2017). Cationic and Anionic Impact on the Electronic Structure of Liquid Water. Journal of Physical Chemistry Letters, 8 (16), 3759-3764. doi: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

Open Access: Publication channel is not openly available

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/55310


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

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Ministry reporting: Yes

Reporting Year: 2017

JUFO rating: 3

Last updated on 2020-17-10 at 23:05