Aluminium, not the halogen atom, is the preferred protonation site in AlCl and AlBr

Petrie, Simon

doi:10.1016/j.cplett.2003.09.029

Cited by 2 publications

(1 citation statement)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The results of high-level quantum chemical calculations on the [AlHF] + (protonation of gas-phase compounds AlF yields a complex of Al + with a hydrogenated ligand [AlHF] + ) potential energy surface indicate that aluminum, not the halogen atom, is the preferred protonation site in AlCl and AlBr. [7] Schnockel et al have used this special method for molecules like AlCl and its disproportionation on the way to nanoscaled metal and have been carrying out a large amount of experimental and theory studies on low-valent aluminum compounds. These works indicate that (1) molecules like the low-valent Al and Ga compounds are disproportionate to nanoscaled metalloid Al clusters like Al 12 (AlBr 2 ·THF) (tetrahydrofuran, THF) as intermediates on the way to nanoscaled metal.…”

Section: Introductionmentioning

confidence: 98%

Theory Study of AlCl Disproportionation Reaction Mechanism on Al (110) Surface

Chen

Yang

Tao

et al. 2009

Metall Mater Trans B

View full text Add to dashboard Cite

The surface disproportionation reaction mechanism of aluminum subchloride on aluminum (110) surfaces has been investigated using the plane-wave density functional theory (DFT). Three possible reaction mechanisms of AlCl disproportionation reaction on aluminum (110) surfaces have been taken into account; the reactants and products structures have been optimized, transition states have been confirmed, and activation energy has been calculated. The adsorption energy of reactants and the desorption energy of products also have been calculated. All of these calculations have been employed to confirm the reaction mechanism and the ratedetermining step of AlCl disproportionation reaction on aluminum (110) surfaces.

show abstract

Section: Introductionmentioning

confidence: 98%