NEW ORGANIC MAGNETS - A COMPUTATIONAL STU DY

The design and synthesis of molecular magnets are subjects of increasi ng interest A lot of potential applications may be awaited in the futu re for such molecular and organic compounds. Most organic molecules ar e magnetically inactive, they have closed shell electronic structure a nd singlet ground state. But the fact that there are some organic mole cules that have open shell structure which present higher spin ground states opens a way on the study to establish unprecedent magnetic prop erties in these materials. We have already[1] reported a new class of molecular magnets based on aminonaphthalene-sulfonic acid and aniline In this work we present calculations made on some organic structures w hich exhibit ferromagnetic coupling. The calculations were performed w ith a local spin density functional approach (L.S.D.A.) which is now w ell established as a reliable tool for the calculation of structural, energetic, and vibrational properties of organic molecules [2]. Theore tical and computational methods on atomistic level nowadays have an ev ident importance in the challenge of developping new materials. Our wo rk is one of the first where the high-spin/low-spin energy splitting h as been quantitatively estimated.