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
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2020Discipline
Epäorgaaninen ja analyyttinen kemiaEpäorgaaninen kemiaNanoscience CenterInorganic and Analytical ChemistryInorganic ChemistryNanoscience CenterCopyright
© 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.
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Royal Society of ChemistryISSN Search the Publication Forum
1466-8033Publication in research information system
https://converis.jyu.fi/converis/portal/detail/Publication/42017773
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Academy Project, AoFAdditional information about funding
C. 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.![showless](/themes/JYX2//images/showless.png)
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