Experimental and DFT calculated structure of the diruthenium(2.5) complex [(Me3TACN)Ru(μ‐Cl)3Ru(Me3TACN)](PF6)2

The diruthenium(2.5) complex [(Me 3 TACN)Ru(μ-Cl) 3 Ru(Me 3 TACN)]-(PF 6 ) 2 , Me 3 TACN = 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) 3 Ru 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 d z 2 orbitals and a small halide contribution by DFT calculations and EPR.