title: Competitive reaction pathways for the gas-phase reactivity of [Me2 AlNH2 ]3.
abstract: 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.
authors: Inorganic Chemistry Group, Institute of Chemistry, St. Petersburg State University, University Pr. 26, Old Peterhof, St. Petersburg, 198504 (Russia).
authors: Elena I
authors: EI
authors: Davydova
authors: Gernot
authors: G
authors: Frenking
authors: Alexey Y
authors: AY
authors: Timoshkin
keywords: aluminum; chemical vapor deposition; density functional calculations; reaction mechanisms; thermochemistry