A theoretical study of the activation of the carbon-hydrogen bond in ethylene by second-row transition-metal atoms

Abstract

Calculations including electron correlation of all the valence electrons have been performed for the activation of the C-H bond in ethylene by second row transition metal atoms. The resulting binding energies for the vinyl hydride products are compared to previously calculated binding energies for the π-coordinated ethylene complexes. For the atoms to the right the binding energy difference is 18-28 kcal/mol in favor of the π-coordinated complex. For the atoms to the left the binding energy difference is much smaller, and for zirconium as the only atom, the vinyl hydride product is lower in energy. The product energies and the barrier heights for the ethylene reaction are also compared to previous results for the corresponding methane reaction