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

Abstract 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 + (CH 3 ) 2 –(Ph)–NN (NN—nitronylnitroxide) cations are suitable, where two spin sources reside in one molecule. Intra-molecular effective exchange integrals ( J ab ) were successfully calculated. In addition, in dimer structure with inter-molecular distance (3.4 and 4.0 A) inter-molecular J ab and transfer integrals ( t ab ) were also successfully evaluated with post-HF and DFT methods.