A DFT Study on the stability of novel polynuclear oxovanadium based complexes with acylpyrazolone donor ligands

Structural investigation of the binding modes of the ligands in transition metal complexes is of great interest due to their effect on the topologies and propagation of extended coordination compounds. This area of research has evolved rapidly in recent years because the coordination compounds may have interesting properties and applications, e.g., DNA binding, cleavage and other biological applications, or used for the design and synthesis of molecular based materials. Coordination chemistry of 4-acyl pyrazolones has been largely investigated for the construction of many types of coordination compounds and for synthesis of biologically active complexes. Their metal complexes have been found to display catalytic performance [1], biological activity and photochromic properties. Following our ongoing interest [2] and with the aim of modeling reactive moieties and relevant intermediates on the surfaces of vanadium oxide based catalysts to be used, for example, in the oxidation of organic substrates, mono- and dinuclear oxovanadium complexes, have been recently synthesized, in our laboratories, based on bis-4-acylpyrazolone donor ligands. Here, the preliminary theoretical results on the stability of selected novel polynuclear oxovanadium complexes, based on quantum chemical calculations, will be presented.