Competitive reaction pathways for the gas-phase reactivity of [Me2 AlNH2 ]3

Reaction energy profiles for [Me2 AlNH2 ]3 have been computationally explored by using density functional theory. Both intra- and intermolecular methane elimination reactions, as well as Al-N bond-breaking pathways, were considered. The results show that the energy required for Al-N bond breaking in cyclic [Me2 AlNH2 ]3 is of the same order of magnitude as the activation energies for the first (limiting) step of methane elimination (for both mono- and bimolecular mechanisms). Thus, dissociative and associative reaction pathways are competitive. Low-temperature/high-pressure conditions will favor the bimolecular pathway, whereas at high temperatures, either intramolecular methane elimination or Al-N bond-breaking dissociative pathways will be operational.