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
Constantinides, 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. CrystEngComm, 22(33), 5453-5463. https://doi.org/10.1039/d0ce00789g
DisciplineEpäorgaaninen ja analyyttinen kemiaEpäorgaaninen kemiaNanoscience CenterInorganic and Analytical ChemistryInorganic ChemistryNanoscience Center
© The Royal Society of Chemistry 2020
3-(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. ...
PublisherRoyal Society of Chemistry
Publication in research information system
MetadataShow full item record
Related funder(s)Academy of Finland
Funding program(s)Academy Project, AoF
Additional information about fundingC. 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. ...
Showing items with similar title or keywords.
Theoretical and computational studies of magnetic anisotropy and exchange coupling in molecular systems Mansikkamäki, Akseli (University of Jyväskylä, 2018)The ﬁeld of molecular magnetism studies the magnetic properties of molecular systems as opposed to conventional metal-based magnets. The high chemical modiﬁability of the constituting molecules makes such materials highly ...
Kukkonen, Esa; Lahtinen, Elmeri; Myllyperkiö, Pasi; Haukka, Matti; Konu, Jari (Royal Society of Chemistry (RSC), 2021)Series of highly polar stilbene (1a–e), diphenylbutadiene (2a–c) and phenylethenylthiophene (3a–c) derivatives were prepared via Horner–Wadsworth–Emmons method with a view to produce new and efficient materials for second ...
Coordination Complexes of a Neutral 1,2,4-Benzotriazinyl Radical Ligand: Synthesis, Molecular and Electronic Structures, and Magnetic Properties Morgan, Ian; Mansikkamäki, Akseli; Zissimou, Georgia A.; Koutentis, Panayoitis A.; Rouzières, Mathieu; Clérac, Rodolphe; Tuononen, Heikki (Wiley - VCH Verlag GmbH & Co. KGaA, 2015)A series of d-block metal complexes of the recently reported coordinating neutral radical ligand 1-phenyl-3-(pyrid-2-yl)-1,4-dihydro-1,2,4-benzotriazin-4-yl (1) was synthesized. The investigated systems contain the ...
Synthesis of isomorphous cobalt and nickel thiocyanate coordination compounds : effect of metals on compound properties Hannachi, Anissa; Valkonen, Arto; Gómez García, Carlos J.; Rzaigui, Mohamed; Smirani, Wajda (Elsevier, 2019)The reaction of 2-methylpiperazine with the thiocyanate ligand and two transition metals leads to the production of two new isomorphous [ML2SCN4] where L is the 2-methylpiperazine and [M =Co (1), and Ni (2)], presenting ...
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base Almarhoon, Zainab M.; Al-Zaben, Maha I.; Ben Bacha, Abir; Haukka, Matti; El-Faham, Ayman; Soliman, Saied M. (MDPI AG, 2021)The current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)bis(hydrazin-2-yl-1-ylidene))bis(methanylylidene))diphenol 4, characterization, and the DFT studies of the reported compound. The ...