A theoretical study of a drastic structural change of bis(phthalocyaninato)lanthanide by ligand oxidation: Towards control of ligand field strength and magnetism of single-lanthanide-ionic single molecule magnet

A quantum chemical study based on the density functional theory (DFT) on anionic and cationic bis(phthalocyaninato)lanthanides revealed that removal of two electrons from the anionic complex shortens considerably the separation between phthalocyaninato (Pc) ligands. This suggests that [Pc2Tb]+, which is generated by two-electron oxidation from the [Pc2Tb]− SMM previously reported, can have significantly larger ligand field splitting than the original anionic form.

A density functional theory (DFT) study on bis(phthalocyaninato)lanthanides showed that removal of two electrons from the anionic complex shortens significantly the separation between phthalocyaninato (Pc) ligands. This suggests that [Pc2Y]+, which is generated from a previously reported [Pc2Tb]− SMM, can have significantly larger ligand field splitting than the anionic form.Figure optionsDownload as PowerPoint slide