Molecular structures of oxovanadium(IV) complexes with maltol and kojic acid: a quantum mechanical study

Molecular structures of two complexes with antidiabetic properties, namely bis(maltolato)oxovanadium(IV) and bis(kojato)oxovanadium(IV), were investigated using quantum chemical methods. All possible structures of the studied compounds were taken into consideration. Our calculation confirmed that the studied compounds formed a pyramidal structure with the vanadyl oxygen on the top, and four ligand's oxygens at the base. Maltolato or kojato units were placed in the trans position. A comparison of the obtained theoretical geometries with available experimental data is presented. (C) 2004 Elsevier B.V. All rights reserved.