Investigating How the Charge and Distance of Equatorial Ligands Impact the Structural, Magnetic, and Electronic Properties within the [Dy(Tp2-py)F] Moiety

Abstract

Due to the recent success of [Dy(Tp2-py)F(THF)2](PF6) (Tp2-py= hydrotris(3-(2′-pyridyl)-pyrazol-1-yl)borate) as a single-ion magnet (SIM), which increased the effective anisotropic energy of the [Dy(Tp2-py)F(X)2]+moiety to Ueff= 661(6) cm–1, we report the systematic study of replacing the equatorial solvent ligands within this moiety with 4,4′-bipyridine, MeOH, TMSO, DMSO, DMF, and H2O, along with the heteroleptic solvent ligand complex of MeOH/THF. The minute changes in the structural properties, i.e., the Dy–F and Dy-solvent coordination bond distances, and the use of solvent molecules capable of hydrogen bonding result in a striking difference in the magnetic and electronic properties. Th..