Show simple item record

dc.contributor.authorConstantinides, Christos P.
dc.contributor.authorLawson, Daniel B.
dc.contributor.authorZissimou, Georgia A.
dc.contributor.authorBerezin, Andrey A.
dc.contributor.authorMailman, Aaron
dc.contributor.authorManoli, Maria
dc.contributor.authorKourtellaris, Andreas
dc.contributor.authorLeitus, Gregory M.
dc.contributor.authorClérac, Rodolphe
dc.contributor.authorTuononen, Heikki M.
dc.contributor.authorKoutentis, Panayiotis A.
dc.date.accessioned2020-12-15T09:29:58Z
dc.date.available2020-12-15T09:29:58Z
dc.date.issued2020
dc.identifier.citationConstantinides, C. P., Lawson, D. B., Zissimou, G. A., Berezin, A. A., Mailman, A., Manoli, M., Kourtellaris, A., Leitus, G. M., Clérac, R., Tuononen, H. M., & Koutentis, P. A. (2020). Polymorphism in a π stacked Blatter radical : structures and magnetic properties of 3-(phenyl)-1-(pyrid-2-yl)-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl. <i>CrystEngComm</i>, <i>22</i>(33), 5453-5463. <a href="https://doi.org/10.1039/d0ce00789g" target="_blank">https://doi.org/10.1039/d0ce00789g</a>
dc.identifier.otherCONVID_42017773
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/73205
dc.description.abstract3-(Phenyl)-1-(pyrid-2-yl)-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl (2) demonstrates the first example of polymorphism in the family of Blatter radicals. Two polymorphs, 2α and 2β, have been identified and characterized by single crystal X-ray diffractometry and magnetic susceptibility measurements to investigate their magnetism–structure correlations. Both polymorphs form one-dimensional (1D) π stacks of evenly spaced radicals with distinctly different π–π overlap modes. Within the 1D π stacks, radicals are located at evenly interplanar distances, 3.461 Å for 2α and 3.430 Å for 2β. Magnetic susceptibility studies indicate that both polymorphs exhibit antiferromagnetic interactions inside their 1D π stacks. The magnetic susceptibility data are best interpreted in terms of a regular chain model of antiferromagnetically coupled quantum spins Image ID:d0ce00789g-t1.gif with exchange-interactions of J/kB = −36.7(3) K (−25.5(2) cm−1) for 2α and J/kB = −72(3) K (−50(2) cm−1) for 2β. For polymorph 2β, a crossover on the magnetic susceptibility around 20 K suggests the presence of a phase transition, which might be related to dimerization of the radicals along the chain. DFT calculations support the experimental structure–magnetism results and the antiferromagnetic nature of the local interactions between radicals within the 1D π stacks.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofseriesCrystEngComm
dc.rightsIn Copyright
dc.titlePolymorphism in a π stacked Blatter radical : structures and magnetic properties of 3-(phenyl)-1-(pyrid-2-yl)-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202012157152
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineEpäorgaaninen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.contributor.oppiaineInorganic Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.format.pagerange5453-5463
dc.relation.issn1466-8033
dc.relation.numberinseries33
dc.relation.volume22
dc.type.versionacceptedVersion
dc.rights.copyright© The Royal Society of Chemistry 2020
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber289172
dc.subject.ysovapaat radikaalit
dc.subject.ysomagneettiset ominaisuudet
dc.subject.ysoorgaaniset yhdisteet
dc.subject.ysokiteet
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/p3841
jyx.subject.urihttp://www.yso.fi/onto/yso/p15440
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1039/d0ce00789g
dc.relation.funderSuomen Akatemiafi
dc.relation.funderAcademy of Finlanden
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramAcademy Project, AoFen
jyx.fundinginformationC. P. Constantinides thanks the University of Michigan-Dearborn for an UM-Dearborn Scholars award. P. A. Koutentis thanks the A. G. Leventis Foundation for helping to establish the NMR facility at the University of Cyprus, the Cyprus Research Promotion Foundation and the following organizations and companies in Cyprus for generous donations of chemicals and glassware: the State General Laboratory, the Agricultural Research Institute, the Ministry of Agriculture, MedoChemie Ltd., Medisell Ltd., Biotronics Ltd. R. Clérac thanks the University of Bordeaux, the CNRS, the Region Nouvelle Aquitaine, the MOLSPIN COST action CA15128 and the GdR MCM-2: Magnétisme et Commutation Moléculaires for financial support. H. M. Tuononen and A. Mailman thank the University of Jyväskylä and the Academy of Finland (project 289172) for financial support.


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record

In Copyright
Except where otherwise noted, this item's license is described as In Copyright