TY  - JOUR
A1  - Yin, Zhong
A1  - Inhester, Ludger
A1  - Veedu, Sreevidya Thekku
A1  - Quevedo, Wilson
A1  - Pietzsch, Annette
A1  - Wernet, Philippe
A1  - Groenhof, Gerrit
A1  - Föhlisch, Alexander
A1  - Grubmueller, Helmut
A1  - Techert, Simone
T1  - Cationic and Anionic Impact on the Electronic Structure of Liquid Water
T2  - The journal of physical chemistry letters
N2  - 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.
Y1  - 2017
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/46433
SN  - 1948-7185
VL  - 8
SP  - 3759
EP  - 3764
PB  - American Chemical Society
CY  - Washington
ER  -