Molecular orbital study on cationic states of triphenylene and 1,3,5-tris(diphenylamino)benzene as a design of charge-transfer organic ferromagnets

For the design of charge-transfer organic ferromagnets, the electronic structures of the neutral, mono-, di- and trications states of triphenylene and 1,3,5-tris(diphenylamino)benzene (TDAB) are studied with the semiempirical PM3-MO method. It is shown that the high-spin states of the di- and trications of TDAB lie below the corresponding low-spin states.