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Magnetostructural Investigation of Orthogonal 1-Aryl-3-Phenyl-1,4-Dihydrobenzo[e][1,2,4]triazin-4-yl Derivatives

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cris.lastimport.scopus2024-02-12T20:06:46Z
dc.abstract.en3-Phenyl-1,4-dihydrobenzo[e][1,2,4]triazinyl radicals with the N(1) position substituted with naphth-2-yl (1b), naphth-1-yl (1c), pyren-1-yl (1d), anthracen-9-yl (1e), 2-trifluoromethylphenyl (1f), 3-trifluoromethylphenyl (1g), and 2-iodophenyl (1h) were characterized by using single-crystal X-ray diffraction, variable-temperature magnetic susceptibility, and DFT computational methods. The substituent at N(1) is essentially orthogonal to the heterocycle plane in 1f and 1h, and with a high torsion angle in 1c and 1d. Radicals 1c and 1h form unusual infinite chains with crisscrossing hetero-co-facial π-π interactions, whereas radical 1d forms analogous homo-co-facial arrangements. Infinite chains of homo-co-facial π-π dimers are found in 1b, 1f and 1g; in the latter the position of the CF3 group controls the slippage of the dimers in the chain. No π-π parallel arrangements were found in 1e. Magnetic susceptibility measurements demonstrated strong antiferromagnetic interactions in 1b (J=-264±4cm-1) and 1f (J=-134±1cm-1), while weak intradimer ferromagnetic interactions were found in 1g (J2=+21±1 and J1=-15±1cm-1). Other derivatives exhibit typical weak antiferromagnetic exchange interactions in a range of -5 to -10cm-1. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorDomagała, Sławomir
dc.contributor.authorTrzybiński, Damian
dc.contributor.authorKaszyński, Piotr
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorSzczytko, Jacek
dc.contributor.authorObijalska, Emilia
dc.contributor.authorGardias, Anita
dc.date.accessioned2024-01-25T05:31:33Z
dc.date.available2024-01-25T05:31:33Z
dc.date.issued2018
dc.description.financeNie dotyczy
dc.description.number6
dc.description.volume24
dc.identifier.doi10.1002/CHEM.201703576
dc.identifier.issn0947-6539
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/111712
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofChemistry - A European Journal
dc.relation.pages1317-1329
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enDFT calculations
dc.subject.enmagnetic behavior
dc.subject.enmolecu lar structures
dc.subject.enstable radicals
dc.subject.ensynthesis
dc.titleMagnetostructural Investigation of Orthogonal 1-Aryl-3-Phenyl-1,4-Dihydrobenzo[e][1,2,4]triazin-4-yl Derivatives
dc.typeJournalArticle
dspace.entity.typePublication