MAGNETIC DESIGN OF TRINITRENE

The molecular structures and magnetism of a series of trinitrenes were designed by ab initio UHF method 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 ha ve high spin states, The values of J(ab) change with different substit uents, One of these values we proposed is expected to be synthesized b ecause of its high J(ab) value and low total energy.