Weakening of the π*-π* Dimerisation in 1,2,3,5-dithiadiazolyl radicals: Structural, EPR, magnetic and computational studies of dichlorophenyl dithiadiazolyls, ClCH CNSSN
CrystEngComm, ISSN: 1466-8033, Vol: 16, Issue: 31, Page: 7298-7312
2014
- 18Citations
- 30Captures
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Article Description
A series of dichlorophenyl dithiadiazolyls (DCP-DTDA) have been prepared and structurally characterized by X-ray diffraction (1 = 2,3-DCP-DTDA; 2 = 2,4-DCP-DTDA; 3 = 2,5-DCP-DTDA, 4 = 3,4-DCP-DTDA and 5 = 3,5-DCP-DTDA). All the radicals adopt cis-cofacial π*-π* dimers with intra-dimer S⋯S contacts in the range 3.119(8)-3.300(5) Å. The propensity for chloro-aromatics to adopt a β-sheet structure assists formation of lamellar structures in 1-5 with intra-stack Cl⋯Cl contacts in the range 3.44(1)-3.82(1) Å. Perpendicular to the stacking direction, the packing is dominated by formation of intermolecular S⋯Cl contacts. Variable-temperature magnetic susceptibility measurements on 1-5 in the range 5-300 K reveal the onset of paramagnetism around ca. 200 K. Solid-state EPR studies reveal that this paramagnetism is associated with thermal population of a triplet excited state. A good fit to the Bleaney-Bowers model determined the exchange interactions (2J) between the radicals in the dimers to be in the range -904 to -1529 cm. Computational studies of the dimerisation process indicate that at intra-dimer S⋯S distances in excess of 3.2 Å the closed-shell singlet becomes destabilized with respect to both the open-shell singlet and triplet state configurations. This journal is © the Partner Organisations 2014.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84904440435&origin=inward; http://dx.doi.org/10.1039/c4ce00308j; https://xlink.rsc.org/?DOI=C4CE00308J; http://xlink.rsc.org/?DOI=C4CE00308J; http://pubs.rsc.org/en/content/articlepdf/2014/CE/C4CE00308J; https://dx.doi.org/10.1039/c4ce00308j; https://pubs.rsc.org/en/content/articlelanding/2014/ce/c4ce00308j
Royal Society of Chemistry (RSC)
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