Study of ferromagnetic properties of molecular magnets based on aminonaphthalenesulfonic acid and aniline

Our interest is the study of magnetic properties on organic compounds. We have previously reported a new class of molecular magnets based on aminonaphthalenesulfonic acid and aniline. In this work we explore theoretically a simple model based on superposed aniline molecules and the goal is to determine the mechanism that stabilizes the parallel alignment of the spin component. Calculations were performed within the local density approximation (LDA). The results obtained show a high sensitivity of the magnetic coupling relative to translations and rotations of one aniline molecule with respect to the other. Distances between both NH units have also a great importance in the spin stabilization. These results are in good accordance with some synthesis difficulties.