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dc.contributor.authorLee, Sanghwa
dc.contributor.authorBootharaju, Megalamane S.
dc.contributor.authorDeng, Guocheng
dc.contributor.authorMalola, Sami
dc.contributor.authorBaek, Woonhyuk
dc.contributor.authorHäkkinen, Hannu
dc.contributor.authorZheng, Nanfeng
dc.contributor.authorHyeon, Taeghwan
dc.date.accessioned2020-07-21T09:21:32Z
dc.date.available2020-07-21T09:21:32Z
dc.date.issued2020
dc.identifier.citationLee, S., Bootharaju, M. S., Deng, G., Malola, S., Baek, W., Häkkinen, H., Zheng, N., & Hyeon, T. (2020). [Cu32(PET)24H8Cl2](PPh4)2: A Copper Hydride Nanocluster with a Bisquare Antiprismatic Core. <i>Journal of the American Chemical Society</i>, <i>142</i>(32), 13974-13981. <a href="https://doi.org/10.1021/jacs.0c06577" target="_blank">https://doi.org/10.1021/jacs.0c06577</a>
dc.identifier.otherCONVID_41622979
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/71215
dc.description.abstractAtomically precise coinage metal (Au, Ag and Cu) nanoclusters (NCs) have been the subject of immense interest for their intriguing structural, photophysical and catalytic properties. However, the synthesis of Cu NCs is highly challenging because of low reduction potential and high reactivity of copper, demonstrating the need for new synthetic methods using appropriate ligand combinations. By designing a diamine-assisted synthetic strategy, here we report the synthesis and total structure characterization of a box-like dianionic Cu NC, [Cu32(PET)24H8Cl2](PPh4)2 co-protected by 2-phenylethanethiolate (PET), hydride and chloride ligands. Its crystal structure comprises a rare bisquare antiprismatic Cu14H8 core, assembled by two square antiprisms by edge-sharing followed by hydride binding. The rod-shaped Cu14H8 core is clamped by two complex Cu7(PET)11Cl and two simple Cu2PET metal ligand frameworks, constructing the complete structure of Cu32 NC. The presence, number and location of hydrides are established by combined experimental and density functional theory results. The electronic structure calculations show the cluster as a zero-free-electron system, reproduce well the measured optical absorption spectrum and explain the main absorption features. Furthermore, the Cu32 cluster is found to be a highly active homogeneous catalyst for the C-N bond formation in aniline carbonylation reaction at room temperature. We hope that new findings in this work will stimulate and expand the research on Cu and other active metal NCs.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of the American Chemical Society
dc.rightsIn Copyright
dc.subject.otherCopper hydride nanocluster
dc.title[Cu32(PET)24H8Cl2](PPh4)2: A Copper Hydride Nanocluster with a Bisquare Antiprismatic Core
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202007215369
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.format.pagerange13974-13981
dc.relation.issn0002-7863
dc.relation.numberinseries32
dc.relation.volume142
dc.type.versionacceptedVersion
dc.rights.copyright© 2020 American Chemical Society
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber319208
dc.relation.grantnumber292352
dc.subject.ysoklusterit
dc.subject.ysonanohiukkaset
dc.subject.ysonanorakenteet
dc.subject.ysokupari
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p18755
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
jyx.subject.urihttp://www.yso.fi/onto/yso/p25315
jyx.subject.urihttp://www.yso.fi/onto/yso/p19074
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1021/jacs.0c06577
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderAcademy of Finlanden
dc.relation.funderAcademy of Finlanden
jyx.fundingprogramAkatemiaprofessorin tutkimuskulut, SAfi
jyx.fundingprogramAkatemiaprofessorin tehtävä, SAfi
jyx.fundingprogramResearch costs of Academy Professor, AoFen
jyx.fundingprogramResearch post as Academy Professor, AoFen
jyx.fundinginformationT.H. acknowledges the financial support by the Research Center Program of the IBS (IBS-R006-D1) in Korea. N.F.Z. acknowledges the financial support by the National Key Research and Development Program of China (2017YFA0207302), and the National Natural Science Foundation of China (21890752, 21731005, 21721001). The theoretical work at University of Jyväskylä was supported by the Academy of Finland (grants 292352 and 319208). The computations were done at the JYU node of the Finnish FGCI computing infrastructure. T.H. acknowledges the financial support by the Research Center Program of the IBS (IBS-R006-D1) in Korea. N.F.Z. acknowledges the financial support by the National Key Research and Development Program of China (2017YFA0207302), and the National Natural Science Foundation of China (21890752, 21731005, 21721001). The theoretical work at University of Jyväskylä was supported by the Academy of Finland (grants 292352 and 319208). The computations were done at the JYU node of the Finnish FGCI computing infrastructure.


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