Simple Mechanism for the Dimerization of Ethylene by Gas-Phase CrOH

Dimerization of ethylene by gas-phase chromium hydroxide (CrOH+) has been experimentally observed. Recent theoretical work suggests the most likely mechanism associated with this process involves formation of a metallacycle intermediate and involves two spin-inversion processes. We propose a different mechanism that involves the formation of a chromium-aqua complex. While the energetics of this new mechanism are similar to previously proposed mechanisms, all intermediates and transition states remain on the same spin surface as both the reactants and products.