Structural Analysis of Five-Coordinate Transition Metal Boryl Complexes with Different d-Electron Configurations

The site preference of boryl ligands in five-coordinate transition metal boryl complexes has been investigated with the aid of density functional theory calculations. The preferred site for a boryl ligand depends on the electron count of the complex under consideration. Our studies show that the very strong σ-donating boryl ligands choose to occupy coordination sites such that those orbitals accommodating metal d electrons have minimal metal-boryl σ*-antibonding character.link_to_subscribed_fulltex