Abstract
Density functional calculations have been employed to elucidate the structures of some six coordinated complexes of alloxan monohydrate with some d- and f-block metals. Alloxan monohydrate may exist in the mono-ionized or di-ionized form in its complexes, and both states were investigated. It is found that when the metal ion is coordinated to three bidentate ligands, the structures are nearly trigonal prismatic, but replacement of a bidendate ligand by two monovalent ligands changes the geometry to deformed octahedral. The metal-alloxanate bonding is largely ionic for the lanthanoids. The calculated vibrational frequencies are in agreement with the experimentally determined ones.
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