Bistability and the Phase Transition in 1,3,2-Dithiazolo[4,5-b]pyrazin-2-yl
- 23 October 2004
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 126 (45), 14692-14693
- https://doi.org/10.1021/ja044979q
Abstract
The molecular radical 1,3,2-dithiazolo[4,5-b]pyrazin-2-yl (PDTA) exhibits magnetic bistability just above room temperature, undergoing a well-defined hysteretic phase change with TC downward arrow = 297(1) K and TC upward arrow = 343(1) K. The crystal structures of the two phases of PDTA have been determined by single-crystal X-ray diffraction at 323(2) K. LT-PDTA consists of diamagnetic (S = 0) nearly superimposed pi-dimer stacks, while that of HT-PDTA comprises slipped stacks of pi-radicals (S = 1/2). The structural interconversion is suggested to proceed via the cooperative breaking and making of intermolecular S- - -N interactions and an inversion symmetry-preserving "domino cascade" of the pi-stacked rings.Keywords
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