| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1340027 | Polyhedron | 2007 | 4 Pages |
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.
Graphical abstractA 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 full-size imageDownload as PowerPoint slide
