Abstract
The structures of AlB2H9 and GaB2H9 have been investigated with ab initio quantum chemical methods using a variety of basis sets and incorporating correlation effects via Møller-Plesset perturbation theory of order two (MP2). All results are consistent with a C2v structure containing a penta-coordinated central Al or Ga atom. Earlier experimental evidence suggests a related C2 structure, but a C2v structure with a large torsional vibration is not ruled out. The theoretical evidence points to the latter conclusion, supporting recent experimental studies on the gallium compound.
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