Design Criteria for High-Temperature Single-Molecule Magnets

Design criteria to obtain slow magnetic relaxation are theoretically investigated for two-coordinate complexes of DyIII. It is shown that large energy barriers to magnetic relaxation, Ueff, can be achieved in the absence of near-linearity and generally that any two-coordinate complex of DyIII is an attractive synthetic target that may possess Ueff > 1000 cm–1. These large Ueff values are immediately diminished if axial ligation is disrupted by solvent coordination.