Chemical Physics Letters, Vol.352, No.5-6, 454-462, 2002
Theoretical design of a high spin organic molecule. II
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. (C) 2002 Elsevier Science B.V. All rights reserved.