A quantum chemical study of magnetic interactions in phenazine derivatives for chemical or photo-induced organic magnets

Donor-radical model systems for chemical or photo-induced magnets are proposed, and their electronic states and intramolecular magnetic interactions are investigated by Kohn-Sham hybrid density functional theory (KS-HDFT). 5,10-dihydrophenazine is employed as a donor and nitronyl- or imino-nitroxide radicals as stable radical substituents. The models mostly provide ferromagnetic intramolecular spin alignment in hole doping. In addition, the inductive effect on intramolecular magnetic interactions is examined by substituting the 5- and 10-positions of dihydrophenazine by several electron-withdrawing and -donating groups. The model compounds exhibit appropriate magnetic interactions and ionization potentials to allow them to serve as components of chemical or photo-induced magnets.