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.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys
- Materials Chemistry