The olefin insertion reaction into a metal-hydrogen bond for second-row transition-metal atoms, including the effects of covalent ligands

Abstract

The olefin insertion into a transition metal-hydrogen bond has been studied for the entire sequence of second row transition metal atoms. Energies including correlation of all valence electrons have been obtained for geometry optimized structures of the reactants, of the π-bonded olefin complexes, of the transition states, and finally of the product metal-alkyl systems. To study the effects of covalent ligands the calculations were repeated with one and two additional hydride ligands