1. The heterocyclic diradical benzo-1,2:4,5-bis(1,3,2-dithiazolyl). Electronic, molecular and solid state structure
- Author
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Barclay, T.M., Cordes, A.W., De Laat, R.H., Goddard, J.D., Haddon, R.C., Jeter, D.Y., Mawhinney, R.C., Oakley, R.T., Palstra, T.T.M., Patenaude, G.W., Reed, R.W., and Westwood, N.P.C.
- Subjects
Voltammetry -- Usage ,Photoelectron spectroscopy -- Usage ,X-ray crystallography -- Usage ,Magnetic susceptibility -- Analysis ,Radicals (Chemistry) -- Analysis ,Heterocyclic compounds -- Analysis ,Chemistry - Abstract
Crystals of the heterocyclic diradical benzo-1,2:4,5-bis(1,3,2-dithiazolyl) (BBDTA) were grown and characterized. X-ray crystallographic analysis revealed that the compound consists of discrete, unassociated molecules that form slipped stacks along the x direction, with the molecular plane making an angle of 32.4 degrees to the x axis. Electron resonance spectrometry showed signals characteristic of partially associated materials and free diradicals. It was also indicated by ab initio calculations that there is a small separation between the triplet and singlet diradical states, measuring approximately 0.5 kcal/mol. Magnetic susceptibility measurements indicated that BBDTA is diamagnetic.
- Published
- 1997