Electronic Structure of a Mixed-Metal Fluoride-Centered Triangle Complex: A Potential Qubit Component

A novel fluoride-centered carboxylate triangular-bridged complex, [Ni2Cr(μ3-F)(O2CtBu)6(HO2CtBu)3] (1), is reported. Simple post-synthetic substitution of the terminal pivalic acids in 1 with pyridine and 4-methylpyridine led to the isolation of [Ni2Cr(μ3-F)(O2CtBu)6(C5H5N)3] (2), and [Ni2Cr(μ3-F)(O2CtBu)6((4-CH3)C5H4N)3] (3). Structural and magnetic characterization carried out on the series reveals a dominating antiferromagnetic interaction between the nickel and chromium centers leading to an S = 1/2 ground state with a very unusual geff = 2.48.