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Solvent-Dependent Structure of the I-3(-) Ion Derived from Photoelectron Spectroscopy and Ab Initio Molecular Dynamics Simulations
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Molekyl- och kondenserade materiens fysik.
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi.
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2015 (engelsk)Inngår i: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 21, nr 10, s. 4049-4055Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Ab initio molecular dynamics (MD) simulations of the solvation of LiI3 in four different solvents (water, methanol, ethanol, and acetonitrile) are employed to investigate the molecular and electronic structure of the I-3(-) ion in relation to X-ray photoelectron spectroscopy (XPS). Simulations show that hydrogen-bond rearrangement in the solvation shell is coupled to intramolecular bond-length asymmetry in the I-3(-) ion. By a combination of charge analysis and I 4d core-level XPS measurements, the mechanism of the solvent-induced distortions has been studied, and it has been concluded that charge localization mediates intermolecular interactions and intramolecular distortion. The approach involving a synergistic combination of theory and experiment probes the solvent-dependent structure of the I-3(-) ion, and the geometric structure has been correlated with the electronic structure.

sted, utgiver, år, opplag, sider
2015. Vol. 21, nr 10, s. 4049-4055
Emneord [en]
ab initio calculations, hydrogen bonds, molecular dynamics, photoelectron spectroscopy, solvent effects
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Identifikatorer
URN: urn:nbn:se:uu:diva-251438DOI: 10.1002/chem.201405549ISI: 000350762400027PubMedID: 25631177OAI: oai:DiVA.org:uu-251438DiVA, id: diva2:807345
Tilgjengelig fra: 2015-04-23 Laget: 2015-04-17 Sist oppdatert: 2017-12-04bibliografisk kontrollert

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Eriksson, Susanna KaufmannHagfeldt, AndersSiegbahn, HansBjörneholm, OlleRensmo, Håkan

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