The molecular geometries and vibrational frequencies of aluminum oxyhalides, AlOX, and their dimers, (AlOX)2, have been calculated by MP2 and density functional methods. The monomeric molecules are linear while the dimers have a D 2h -symmetry geometry with a four-membered ring, in which the oxygen atoms serve as bridging ligands. Different thermodynamic properties have been calculated; for AlOBr and AlOI for the first time.
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Acknowledgment We acknowledge the support of the Hungarian Scientific Research Fund (OTKA K 60365).
- (AlOX) dimers
- Aluminum oxyhalides
- Molecular structure