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

This study investigated the stable configurations of trimethylaluminum, and provided their primary bond lengths and bond angles. The reaction between the most stable configuration of dimer TMA(C2v) and NH3, was investigated, with the detailed reaction process provided. Further, a complex TMA:NH3 and a monomer m-TMA were produced. The electronic structure and some optical properties of TMA:NH3, such as the density of states, Mulliken charge, bond population, band gap, absorption and reflectivity spectra, were further investigated. The results offer theoretical data for the application of the material TMA:NH3.Graphical abstract

Source: Computational and Theoretical Chemistry - July 19, 2018 Category: Chemistry Source Type: research