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The tris(boryl) complex Ir(Bcat) 3 {κ 3 -P,O,P-[xant(P i Pr 2 ) 2 ]} [Bcat = catecholboryl; xant(P i Pr 2 ) 2 = 9,9-dimethyl-4,5-bis(diisopropylphosphino)xanthene] has been prepared and characterized by X-ray diffraction analysis. The boryl ligands are disposed in a mer arrangement. The Ir-B bonds situated mutually trans are ∼0.1 Å longer than that disposed cis to the other two. An energy decomposition analysis method coupled to natural orbitals for chemical valence has revealed that the level of π-back-donation from the metal to the p z atomic orbital of the boron atom decreases ∼43% in the longer bonds with respect to the shorter one, while the level of σ-bonding interaction diminishes by only ∼8%.

Iridium-Promoted B–B Bond Activation: Preparation and X-ray Diffraction Analysis of a mer-Tris(boryl) Complex