Study on the reaction of trimethylaluminum dimer and ammonia based on density functional theory

Ene/Diene Copolymerization Catalyzed by Cationic Sc and Gd d0 Metal Complexes: Speciation, Ion Pairing, and Selectivity from a Computational Perspective

“…To avoid the extensive sampling of the conformational space originating from the i Bu groups of triisobutylaluminium (TIBA), TIBA was modeled by TEA though the steric hindrance of the isobutyl groups significantly hampers aggregation . Based on previously reported speciation of trimethylaluminum (TMA), , one monomer and two types of dimer were optimized. Monomer Al 1 has a trigonal plane geometry, dimers Al 2 cis and Al 2 trans display, respectively, cis - or trans -periplanar alkyl bridges (Scheme ).…”

Quantum chemical calculation and growth process of Ga2O3 grown via TEGa under different oxygen sources in MOCVD

“…This creates a pathway for learning precise information about kinetic parameters and chemical reactions. 9,10 In general, film growth in MOCVD is considered as having two competing reaction routes, the intricate adduct formation pathway and the straightforward thermal decomposition pathway. The reaction route is thought to be closely related to the geometric structure of the reaction chamber, operating conditions, and degree of source gas mixing.…”