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dc.contributor.authorLawrence, Samuel
dc.contributor.authorOhlin, C. André
dc.contributor.authorCordes, David B.
dc.contributor.authorSlawin, Alexandra M. Z.
dc.contributor.authorStasch, Andreas
dc.date.accessioned2019-10-18T10:30:04Z
dc.date.available2019-10-18T10:30:04Z
dc.date.issued2019-12-14
dc.identifier.citationLawrence , S , Ohlin , C A , Cordes , D B , Slawin , A M Z & Stasch , A 2019 , ' Hydrocarbon-soluble, hexaanionic fulleride complexes of magnesium ' , Chemical Science , vol. 10 , no. 46 , pp. 10755-10764 . https://doi.org/10.1039/C9SC03857Den
dc.identifier.issn2041-6520
dc.identifier.otherPURE: 261540400
dc.identifier.otherPURE UUID: 93f0db7c-994c-4dba-b0cc-d10b6efdd65c
dc.identifier.otherORCID: /0000-0002-9527-6418/work/63045015
dc.identifier.otherORCID: /0000-0002-5366-9168/work/63045179
dc.identifier.otherORCID: /0000-0002-7407-8287/work/63046168
dc.identifier.otherScopus: 85075338385
dc.identifier.otherWOS: 000499471800009
dc.identifier.urihttp://hdl.handle.net/10023/18702
dc.descriptionThis work was supported by the University of St Andrews and the EPSRC (PhD studentship for SRL; EP/N509759/1). CAO thanks the Kempe Foundation for grant JCK-1719, and computational resources were provided by the High Performance Computing Centre North (HPC2N) and the National Supercomputer Centre (NSC) via grants SNIC 2018/3-253 and 2018/3-389, respectively.en
dc.description.abstractThe reaction of the magnesium(I) complexes [{(Arnacnac)Mg}2], (Arnacnac = HC(MeCNAr)2, Ar = Dip (2,6-iPr2C6H3), Dep (2,6-Et2C6H3), Mes (2,4,6-Me3C6H2), Xyl (2,6-Me2C6H3)) with fullerene C60 afforded a series of hydrocarbon-soluble fulleride complexes [{(Arnacnac)Mg}nC60], predominantly with n = 6, 4 and 2. 13C{1H} NMR spectroscopic studies show both similarities (n = 6) and differences (n = 4, 2) to previously characterised examples of fulleride complexes and materials with electropositive metal ions. The molecular structures of [{(Arnacnac)Mg}nC60] with n = 6, 4 and 2 can be described as inverse coordination complexes of n [(Arnacnac)Mg]+ ions with C60n- anions showing predominantly ionic metal-ligand interactions, and include the first well-defined and soluble complexes of the C606- ion. Experimental studies show the flexible ionic nature of the {(Arnacnac)Mg}+∙∙∙∙C606- coordination bonds. DFT calculations on the model complex [{(Menacnac)Mg}6C60] (Menacnac = HC(MeCNMe)2) support the formulation as an ionic complex with a central C606- anion and comparable frontier orbitals to C606- with a small HOMO-LUMO gap. The reduction of C60 to its hexaanion gives an indication about the reducing strength of dimagnesium(I) complexes.
dc.format.extent10
dc.language.isoeng
dc.relation.ispartofChemical Scienceen
dc.rightsCopyright © 2019 The Author(s). Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.en
dc.subjectQD Chemistryen
dc.subjectDASen
dc.subjectBDCen
dc.subject.lccQDen
dc.titleHydrocarbon-soluble, hexaanionic fulleride complexes of magnesiumen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1039/C9SC03857D
dc.description.statusPeer revieweden


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