The electronic structure and Raman spectroscopy of the first purely organic ferromagnet: β para-nitrophenyl nitronyl nitroxide Original Research Article

A purely organic ferromagnet, β phase para-nitrophenyl nitronyl nitroxide (β p-NPNN), was investigated by the UHF AM1 method of MOPAC (6.0). The geometry of stationary point of the p-NPNN molecule was obtained, hence this geometry served as a molecular isomer of β p-NPNN for obtaining the spin density distribution and its electronic structure. Furthermore, the magnetic properties of β p-NPNN were discussed. According to the Raman spectroscopy, the different vibration modes of p-NPNN were assigned. The results agreed to experiment well and gave a proper explanation.