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The diruthenium(2.5) complex [(Me3TACN)Ru(μ‐Cl)3Ru(Me3TACN)]‐(PF6)2, Me3TACN = 1,4,7‐trimethyl‐1,4,7‐triazacyclononane, has been crystallized for structural characterization. The results are reproduced by density functional theory (DFT) calculations and confirm the sensitivity of the central Ru(μ‐Cl)3Ru core to contacts between the Cl bridging atoms and the co‐ligands. The singly occupied MO is characterized as a σ* MO involving the metal dz2 orbitals and a small halide contribution by DFT calculations and EPR.
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Kaim et al. (2001) studied this question.
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