Theoretical design of a high spin organic molecule. II

Abstract

The design of hypothetical molecules with a triplet ground state (GS) was rationalised by means of calculated singlet–triplet (S–T) gaps and empirical rules. The synthesis of the high spin neutral molecules with general formula R–1,2,3,5-dithia-diazolyl (R–CNSSN) reported previously was unsuccessful. We thus propose a different series of cations (R ′–CNSSN) + with a triplet GS whose possible synthesis should lead to new organic ferromagnets. The triplet state is favoured by a resonance which is related to a null net charge of the CNSSN ring.