Journal ArticleDOI
Bistability and the Phase Transition in 1,3,2-Dithiazolo[4,5-b]pyrazin-2-yl
Jaclyn L. Brusso,Owen P. Clements,Robert C. Haddon,Mikhail E. Itkis,Alicea A. Leitch,Richard T. Oakley,Robert W. Reed,John F. Richardson +7 more
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TLDR
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.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↓ = 297(1) K and TC↑ = 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 π-dimer stacks, while that of HT-PDTA comprises slipped stacks of π-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 π-stacked rings.read more
Citations
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Study of Crystal Structure and Magnetic Properties of a 1,3,2‐Dithiazolyl Radical Crystal, BBDTA·Cl
Wataru Fujita,Koichi Kikuchi +1 more
TL;DR: In this article, the crystal structure and magnetic properties of an organic radical cation salt, BBDTA·Cl, based on the monocation of benzo[1,2-d:4,5-d′]bis[ 1,3,2]dithiazolyl (BBDTA) with one unpaired electron (spin quantum number S = 1/2) and a chloride anion were investigated.
Journal ArticleDOI
Ferromagnetic ordering in the organic radical cation salt BBDTA·Au(CN)2 at 8.2 K
TL;DR: An organic radical cation salt, BBDTA·Au(CN)2, with a slipped π-stacking columnar structure and intercolumnar short contacts, shows ferromagnetic ordering at 8.2 K, the highest reported temperature among theBBDTA(+) cation salts.
Journal ArticleDOI
Two different mechanisms of stabilization of regular pi-stacks of radicals in switchable dithiazolyl-based materials
Tommaso Francese,Sergi Vela,Mercè Deumal,Fernando Mota,Juan J. Novoa,Matteo Farnesi Camellone,Stefano Fabris,Remco W. A. Havenith,Ria Broer,Jordi Ribas-Arino +9 more
TL;DR: In this article, the authors reveal that regular π-stacks of planar dithiazolyl radicals can be rendered stable, in some range of temperatures, via two different mechanisms.
Journal ArticleDOI
Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism
Maria Fumanal,Joaquim Jornet-Somoza,Joaquim Jornet-Somoza,Joaquim Jornet-Somoza,Sergi Vela,Juan J. Novoa,Jordi Ribas-Arino,Mercè Deumal +7 more
TL;DR: Human know-how is crucial to cross-examine and challenge computations before trusting any result for modelling magnetic properties in molecule-based materials.
References
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Journal ArticleDOI
Magneto-Opto-Electronic Bistability in a Phenalenyl-Based Neutral Radical
TL;DR: A new organic molecular conductor, based on a spiro-biphenalenyl neutral radical, simultaneously exhibits bistability in three physical channels: electrical, optical, and magnetic.
Journal ArticleDOI
Room-Temperature Magnetic Bistability in Organic Radical Crystals
TL;DR: A large first-order magnetic phase transition in an organic radical, 1,3,5-trithia-2,4,6-triazapentalenyl, is described and may have applications in thermal sensors, switching units, and information storage media based on organic radical crystals.
Journal ArticleDOI
Bistabilities in 1,3,2-dithiazolyl radicals.
Jaclyn L. Brusso,Owen P. Clements,Robert C. Haddon,Mikhail E. Itkis,Alicea A. Leitch,Richard T. Oakley,Robert W. Reed,John F. Richardson +7 more
TL;DR: A mechanism for the interconversion of the two phases of PDTA and related structures is proposed in which hysteretic behavior arises from cooperative effects associated with the breaking and making of a lattice-wide network of intermolecular S - - -N' and/or S- - -S' interactions.
Journal ArticleDOI
Redox, magnetic, and structural properties of 1,3,2-dithiazolyl radicals. a case study on the ternary heterocycle s3n5c4
a T. M. Barclay,A. W. Cordes,b N. A. George,c R. C. Haddon,c M. E. Itkis,d M. S. Mashuta,b G. W. Patenaude,b R. W. Reed,d and J. F. Richardson +8 more
TL;DR: In this article, the characterization of the heterocyclic radical 1,2,5-thiadiazolo [3,4-b]-1,3,2-dithiazolo[3, 4-b]pyrazin-2-yl (TDP-DTA) is described.
Journal ArticleDOI
Synthesis, crystal structures, electronic structure and magnetic behaviour of the trithiatriazapentalenyl radical, C2S3N3
Gordon D. McManus,Jeremy M. Rawson,Neil Feeder,Joost van Duijn,Eric J. L. McInnes,Juan J. Novoa,Ramón Burriel,Fernando Palacio,Patricia B. Oliete +8 more
TL;DR: In this article, a novel synthesis of the title compound, C2S3N3======677(1) is reported, which is based on DFT calculations and X-ray diffraction in the region 300-225k and reveals a regular π-stacked structure.