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Journal Article

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

MPS-Authors
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Yin,  Z.
Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for biophysical chemistry, Max Planck Society;

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Thekku Veedu,  S.
Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for biophysical chemistry, Max Planck Society;

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Grubmüller,  H.
Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society;

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Techert,  Simone
Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for biophysical chemistry, Max Planck Society;

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Fulltext (public)

2468378.pdf
(Publisher version), 2MB

Supplementary Material (public)

2468378_Suppl.pdf
(Supplementary material), 475KB

Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002D-B1C3-E
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.