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  Cationic and anionic impact on the electronic structure of liquid water.

Yin, Z., Inhester, L., Thekku Veedu, S., Quevedo, W., Pietzsch, A., Wernet, P., et al. (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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-B1C3-E Version Permalink: http://hdl.handle.net/21.11116/0000-0001-57CD-7
Genre: Journal Article

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Yin, Z.1, Author              
Inhester, L., Author
Thekku Veedu, S.1, Author              
Quevedo, W., Author
Pietzsch, A., Author
Wernet, P., Author
Groenhof, G., Author
Föhlisch, A., Author
Grubmüller, H.2, Author              
Techert, Simone1, Author              
Affiliations:
1Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for biophysical chemistry, Max Planck Society, 15915              
2Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society, ou_578631              

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 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.

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Language(s): eng - English
 Dates: 2017-07-252017-08-17
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.7b01392
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Title: Journal of Physical Chemistry Letters
Source Genre: Journal
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Pages: - Volume / Issue: 8 (16) Sequence Number: - Start / End Page: 3759 - 3764 Identifier: -