Binding of base-stabilized borylenes with transition metals and formation of metal only Lewis pairs

Abstract

Computational investigations employing Density Functional Theory (SMD(benzene)-M06-2X-D3/6-311+G*) predict that stable metal-free mono (Lewis base)-stabilized borylenes could strongly bind with transition metal (Fe and Ni) complexes. The binding results in increase in the Lewis basicity of the metal centers thus facilitating the formation of metal only Lewis pairs (MOLPs) of the form [L(CO)₄Fe → GaCl₃] and [L(CO)₃Ni → GaCl₃] (L = electron donating ligands). Further, the binding of different ligands with the metals as well as bonding in the MOLPs have been further investigated with the help of QTAIM and EDA–NOCV analyses.