Experimental and Theoretical Studies on 1,4,5,7-Dithiadiazepinyl Radicals: Preparation and X-ray Structure of 5-(Trimethylsilyl)tetrachlorobenzo-1,4,5,7-dithiadiazepine

1,4,5,7-Dithiadiazepinyl radicals and their selenium analogs have been studied by density functional theory calculations. Compared to 1,2,3,5-dithiadiazolyls, this novel family of 9 pi-electron radicals is predicted to have low disproportionation and dimerization energies, properties that are advantageous for the preparation of molecular conductors. The radical [CH(3)C(6)H(3)S(2)N(2)C(C(6)H(4)CH(3)-4)](*)() (5a) was generated in solution by the …