A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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-tekijät tai -toimittajat

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Yin, Zhong; Inhester, Ludger; Veedu, Sreevidya Thekku; Quevedo, Wilson; Pietzsch, Annette; Wernet, Philippe; Groenhof, Gerrit; Foehlisch, Alexander; Grubmüller, Helmut; Techert, Simone

Lehti tai sarja: Journal of Physical Chemistry Letters

ISSN: 1948-7185

eISSN: 1948-7185

Julkaisuvuosi: 2017

Volyymi: 8

Lehden numero: 16

Artikkelin sivunumerot: 3759-3764

Kustantaja: American Chemical Society

Julkaisumaa: Yhdysvallat (USA)

Julkaisun kieli: englanti

DOI: https://doi.org/10.1021/acs.jpclett.7b01392

Julkaisun avoin saatavuus: Ei avoin

Julkaisukanavan avoin saatavuus: 

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/55310

Tiivistelmä

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.

YSO-asiasanat: ionit

Vapaat asiasanat: liquid water; electronic structure; hydration cells

Liittyvät organisaatiot

Hankkeet, joissa julkaisu on tehty

OKM-raportointi: Kyllä

Raportointivuosi: 2017

JUFO-taso: 3