Structure, bonding, and ligand-based reactions of zwitterionic boratoiridium(I) complexes with oxazolinyl scorpionate ligands

New tris(4,4-dimethyl-2-oxazolinyl)phenylboratoiridium(I) scorpionate-type compounds [Ir(To^M)L₂] (L₂ = η⁴-C₈H₁₂ and (CO)₂) and electrophiles form adducts that contain a bidentate IrTo^M-coordination and an N-electrophile interaction of the third oxazoline instead of the oxidative addition product. The adduct with lithium chloride gives a unique heterobimetallic Li-O-oxazoline-N-Ir bridging structure that has been identified through X-ray crystallography. Density functional theory calculations provide thermodynamic data, orbital symmetries, and orbital energies that explain the formation of the observed iridium(I) products.