Rethinking Ytterbium(III)-based Single-Molecule Magnets - Why Trigonal Planar Doesn't Work!

Key Points

• The research aims to explore why Yb(III)-based single-molecule magnets are ineffective under zero-field conditions.
• Utilized CASSCF methodology for calculation of electronic structures.
• Employed CASPT2 method for energy evaluations.
• Investigated the behavior of single-molecule magnets under different field conditions.
• Yb(III)-based SMMs show no magnetic behavior in zero-field conditions.
• Magnetism only observed with applied dc fields or under specific dilution conditions.