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dc.contributor.authorMansikkamäki, Akseli
dc.contributor.authorTuononen, Heikki
dc.date.accessioned2018-07-05T07:15:00Z
dc.date.available2019-06-13T21:35:42Z
dc.date.issued2018
dc.identifier.citationMansikkamäki, A., & Tuononen, H. (2018). The Role of Orbital Symmetries in Enforcing Ferromagnetic Ground State in Mixed Radical Dimers. <i>Journal of Physical Chemistry Letters</i>, <i>9</i>, 3624-3630. <a href="https://doi.org/10.1021/acs.jpclett.8b01507" target="_blank">https://doi.org/10.1021/acs.jpclett.8b01507</a>
dc.identifier.otherCONVID_28132339
dc.identifier.otherTUTKAID_78089
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/58851
dc.description.abstractOne of the first steps in designing ferromagnetic (FM) molecular materials of p-block radicals is the suppression of covalent radical–radical interactions that stabilize a diamagnetic ground state. In this contribution, we demonstrate that FM coupling between p-block radicals can be achieved by constructing mixed dimers from different radicals with differing symmetries of their singly occupied molecular orbitals. The applicability of this approach is demonstrated by studying magnetic interactions in organic radical dimers built from different derivatives of the well-known phenalenyl radical. The calculated enthalpies of dimerization for different homo- and heterodimers show that the formation of a mixed dimer with FM coupling is favored compared to the formation of homodimers with antiferromagenetic (AFM) coupling. We argue that cocrystallization of radicals with specifically tuned morphologies of their singly occupied molecular orbitals is a feasible and promising approach in designing new organic magnetic materials.fi
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of Physical Chemistry Letters
dc.rightsCC BY 4.0
dc.subject.othermagneettiset ominaisuudet
dc.titleThe Role of Orbital Symmetries in Enforcing Ferromagnetic Ground State in Mixed Radical Dimers
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201807023447
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2018-07-02T09:15:14Z
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange3624-3630
dc.relation.issn1948-7185
dc.relation.numberinseries0
dc.relation.volume9
dc.type.versionacceptedVersion
dc.rights.copyright© 2018 American Chemical Society
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber282499
dc.relation.grantnumber289172
dc.subject.ysovapaat radikaalit
dc.subject.ysomagneettiset ominaisuudet
dc.subject.ysooligomeeri
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p2983
jyx.subject.urihttp://www.yso.fi/onto/yso/p597
jyx.subject.urihttp://www.yso.fi/onto/yso/p961
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1021/acs.jpclett.8b01507
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderResearch Council of Finlanden
dc.relation.funderResearch Council of Finlanden
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramAcademy Project, AoFen
jyx.fundingprogramAcademy Project, AoFen
jyx.fundinginformationThe authors gratefully acknowledge financial support by the Academy of Finland (projects 282499 and 289172), the Foundation for Research of Natural Resources in Finland, the Technology Industries of Finland Centennial Foundation, and the University of Jyväskylä. Computational resources were provided by CSC-IT Center for Science in Finland, the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533), and the University of Jyväskylä.
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