Abstract
A Cambridge Crystallographic Database (CSD) search of oxovanadium complexes bearing side-on (η2) dioxygen ligands show 134 entries in the database. The OO bond distances were found to range from 1.141 to 1.479 Å suggesting that these complexes are predominantly peroxo complexes. Computational study at the density functional level of theory using a model pentagonal bipyramidal oxovanadium complex bearing side-on dioxygen and halide (F, Cl, Br) ligands reveals that the position of the halide significantly affects the bond orders of the V = O and the O = O bonds. Natural bond orbital (NBO) analyses reveal significant delocalization of σ-electrons from the dioxygen ligand into n* orbitals of the central vanadium ion which results in decreased order of the O = O bond. Analyses of the chemical reactivity of the complexes using the global chemical reactivity indices indicate that complexes with F ligands are the most stable with those of Br ligands being the most reactive.
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