Abstract: The molecular structures and magnetism of a series of trinitrenes were designed by ab initio UHFmethod and their magnetism was discussed on the basis of considering the effects of geometries and substituents.The results indicate that these molecules are all ferromagnetic and have high spin states.The values of J_ab change with different substituents.One of these values we proposed is expected to be synthesized because of its high J_ab value and low total energy.

Key words: Trinitrene, High spin state, Low spin state, Effective exchange integral