Coordination chemistry of oxygen difluoride — an ETS-NOCV analysis

Abstract

Oxygen difluoride most likely does not form stable complexes with transition metal fragments but initiates formation of halides, oxides, and oxyhalides. This conclusion is drawn as the result of density functional calculations (BP86/TZVP). The interaction between OF2 as potential ligand and the transition metal fragment Cr(CO)5 provides the model scenario. A combined charge and energy decomposition scheme (ETS-NOCV) for bond analysis illustrates the difference in bond behavior between typical donor ligands and oxygen difluoride.