Theoretical studies on effective parameters for ionic radical clusters: possibility of organic magnetic metals

Monomer and dimer of simple ionic radical molecules with radical substitutions (D+–R) was treated in order to analyze intra- and inter-magnetic interaction. For these purpose N+(CH3)2–(Ph)–NN (NN—nitronylnitroxide) cations are suitable, where two spin sources reside in one molecule. Intra-molecular effective exchange integrals (Jab) were successfully calculated. In addition, in dimer structure with inter-molecular distance (3.4 and 4.0 Å) inter-molecular Jab and transfer integrals (tab) were also successfully evaluated with post-HF and DFT methods.