Spin dimer and mapping analyses of the magnetic properties of VO(CH3CO2)2 and VO(OCH2CH2O)

The spin exchange interactions of VO(CH3CO2)2 and VO(OCH2CH2O) 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(CH3CO2)2 and VO(OCH2CH2O) 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 VO5 square pyramids in VO(CH3CO2)2 is mediated by the C 2pπ orbital of the carboxylate group, and that the cis spin dimers of VO(OCH2CH2O) provide strong antiferromagnetic spin exchange than do the trans spin dimers of VO(OCH2CH2O).

Graphical abstractThe spin exchange interactions in VO(CH3CO2)2 is mediated by the C 2pp orbital of the carboxylate group.Figure optionsDownload full-size imageDownload as PowerPoint slide