Näytä suppeat kuvailutiedot

dc.contributor.authorYin, Zhong
dc.contributor.authorInhester, Ludger
dc.contributor.authorVeedu, Sreevidya Thekku
dc.contributor.authorQuevedo, Wilson
dc.contributor.authorPietzsch, Annette
dc.contributor.authorWernet, Philippe
dc.contributor.authorGroenhof, Gerrit
dc.contributor.authorFoehlisch, Alexander
dc.contributor.authorGrubmüller, Helmut
dc.contributor.authorTechert, Simone
dc.date.accessioned2017-09-11T10:59:47Z
dc.date.available2018-07-25T21:35:37Z
dc.date.issued2017
dc.identifier.citationYin, 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. <i>Journal of Physical Chemistry Letters</i>, <i>8</i>(16), 3759-3764. <a href="https://doi.org/10.1021/acs.jpclett.7b01392" target="_blank">https://doi.org/10.1021/acs.jpclett.7b01392</a>
dc.identifier.otherCONVID_27138754
dc.identifier.otherTUTKAID_74552
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/55310
dc.description.abstractHydration 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.en
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of Physical Chemistry Letters
dc.subject.otherliquid water
dc.subject.otherelectronic structure
dc.subject.otherhydration cells
dc.titleCationic and Anionic Impact on the Electronic Structure of Liquid Water
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201708303611
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiainePhysical Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2017-08-30T09:15:04Z
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange3759-3764
dc.relation.issn1948-7185
dc.relation.numberinseries16
dc.relation.volume8
dc.type.versionacceptedVersion
dc.rights.copyright© 2017 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by ACS. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber258806
dc.subject.ysoionit
jyx.subject.urihttp://www.yso.fi/onto/yso/p9015
dc.relation.doi10.1021/acs.jpclett.7b01392
dc.relation.funderSuomen Akatemiafi
dc.relation.funderResearch Council of Finlanden
jyx.fundingprogramAkatemiatutkija, SAfi
jyx.fundingprogramAcademy Research Fellow, AoFen
jyx.fundinginformationThis works was supported by SFB755 “Nanoscale Photonic Imaging” projects B3, B4, B10 and SFB 1073 “Atomic Scale Control of Energy Conversion” project C02 of the German Science Foundation (DFG), the Max Planck Institute for Biophysical Chemistry, Deutsches Elektronen-Synchrotron, and the Helmholtz Virtual Institute “Dynamic Pathways in Multidimensional Landscapes”. S.T. is grateful for the Funds of the Chemical Industry. G.G. acknowledges financial support from the Academy of Finland (Grant 258806).
dc.type.okmA1


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