Targeting a new class of organometallic single-molecule magnets, metal tris(ethynyl)benzene complexes show promise for geometric control of key anisotropy parameters. However, isolation of the high-spin ground state requires control of the spin-center orbital orientations relative to the bridging aryl group. Multi-determinantal DFT computational results predict that small steric changes to the ligand architectures will favor the formation of species where spin centers align maximally (Hoffert et al, JACS 2011). To test this, we have prepared and studied a series of di-and trinuclear tris(ethynyl)mesitylene-bridged complexes containing Fe(III) ions. The syntheses, structural and magnetic characterizations, and electronic structure calculations for key components of this family of complexes will be presented.

Steric tuning of paramagnetic metal acetylide complexes for optimization of exchange coupling

246th National Meeting (2013)

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