Spin dimer and mapping analyses of the magnetic properties of VO(CH 3CO 2) 2 and VO(OCH 2CH 2O)

Abstract

The spin exchange interactions of VO(CH 3CO 2) 2 and VO(OCH 2CH 2O) were investigated by performing spin dimer analysis based on tight binding calculations and mapping analysis based on first principles density functional theory calculations. In agreement with experiment, both analyses show that the magnetic properties of VO(CH 3CO 2) 2 and VO(OCH 2CH 2O) are best described by uniform antiferromagnetic one-dimensional chain and isolated antiferromagnetic dimer models, respectively. Our study shows that the nearest-neighbor spin exchange in the one-dimensional chains of VO 5 square pyramids in VO(CH 3CO 2) 2 is mediated by the C 2p π orbital of the carboxylate group, and that the cis spin dimers of VO(OCH 2CH 2O) provide strong antiferromagnetic spin exchange than do the trans spin dimers of VO(OCH 2CH 2O).