Ab initio crystal orbital study of ferromagnetic interactions of spins in polymer comprising phenylenevinylene

Magnetic properties for models of poly(phenylenevinylene) having four types of chain structure with methylene radical were investigated by the ab init io crystal orbital approaches using UBLYP and UHF approximations. It was fo und that the stability of high-spin states increases from molecules to poly mers which is caused by the ferromagnetic interactions between neighboring monomer units arising from the spin polarization through phenylenevinylene bridge.