The article of record as published may be found at
https://doi.org/10.1021/acs.inorgchem.8b00589The combustion mechanism of [AlCp*]4 (Cp* =
pentamethylcyclopentadienyl), a ligated aluminum(I) cluster, was
studied by a combination of experimental and theoretical methods.
Two complementary experimental methods, temperature-programmed
reaction and T-jump time-of-flight mass spectrometry, were used to
investigate the decomposition behaviors of [AlCp*]4 in both anaerobic
and oxidative environments, revealing AlCp* and Al2OCp* to be the
major decomposition products. The observed product distribution and
reaction pathways are consistent with the prediction from molecular
dynamics simulations and static density functional theory calculations.
These studies demonstrated that experiment and theory can indeed serve
as complementary and predictive means to study the combustion
behaviors of ligated aluminum clusters and may help in engineering
stable compounds as candidates for rocket propellants.Defense Threat Reduction Agency (DTRA)Air Force Office of Scientific Research (AFOSR)Grant No. HDTRA1-15-1-0031Grant No. FA9550-15-1-025