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dc.contributor.authorJääskeläinen, Sirpa
dc.contributor.authorKoskinen, Laura
dc.contributor.authorKultamaa, Matti
dc.contributor.authorHaukka, Matti
dc.contributor.authorHirva, Pipsa
dc.date.accessioned2017-03-28T07:00:02Z
dc.date.available2019-03-19T22:35:15Z
dc.date.issued2017
dc.identifier.citationJääskeläinen, S., Koskinen, L., Kultamaa, M., Haukka, M., & Hirva, P. (2017). Persistence of oxidation state III of gold in thione coordination. <em>Solid State Sciences</em>, 67, 37-45. <a href="https://doi.org/10.1016/j.solidstatesciences.2017.03.008">doi:10.1016/j.solidstatesciences.2017.03.008</a>
dc.identifier.otherTUTKAID_73250
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/53382
dc.description.abstractLigands N,N'-tetramethylthiourea and 2-mercapto-1-methyl-imidazole form stable Au(III) complexes [AuCl3(N,N'-tetramethylthiourea)] (1) and [AuCl3(2-mercapto-1-methyl-imidazole)] (2) instead of reducing the Au(III) metal center into Au(I), which would be typical for the attachment of sulfur donors. Compounds 1 and 2 were characterized by spectroscopic methods and by X-ray crystallography. The spectroscopic details were explained by simulation of the UV-Vis spectra via the TD-DFT method. Additionally, computational DFT studies were performed in order to find the reason for the unusual oxidation state in the crystalline materials. The preference for Au(III) can be explained via various weak intra- and intermolecular interactions present in the solid state structures. The nature of the interactions was further investigated by topological charge density analysis via the QTAIM method.
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofseriesSolid State Sciences
dc.subject.othergold(III)
dc.subject.othertetramethylthiourea
dc.subject.otherthione
dc.subject.otherDFT
dc.subject.otherQTAIM
dc.titlePersistence of oxidation state III of gold in thione coordination
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201703231737
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemia
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2017-03-23T13:15:05Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange37-45
dc.relation.issn1293-2558
dc.relation.volume67
dc.type.versionacceptedVersion
dc.rights.copyright© 2017 Elsevier Masson SAS. This is a final draft version of an article whose final and definitive form has been published by Elsevier. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.doi10.1016/j.solidstatesciences.2017.03.008


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