Abstract
AbstractMonomeric AlCl is shown to react with H2 under photoactivation to yield the new monomeric aluminium hydride ClAlH2. The planar, C2v symmetric molecule is characterized by its IR spectra, taking in the effects of isotopic substitution (H2, D2 and HD), allied with detailed quantum chemical calculations. A normal coordinate analysis is performed to calculate accurate force constants. The properties of this species are compared to the ones of other related compounds featuring either an Al‐H or an Al‐Cl bond. Finally, the dimerization to give the D2h symmetric H2Al(μ‐Cl)2AlH2 is investigated theoretically. This dimer is of interest as a possible reagent to prepare dialane, Al2H6. The enthalpy for the reaction of H2Al(μ‐Cl)2AlH2 in the gas‐phase with solid LiAlH4 to give gaseous Al2H6 and solid LiCl is calculated.
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