Discovering the chemical reactivity of the molecular oxonitride [{Ti(η5-C5Me5)(μ-O)}3(μ3-N)]

► A molecular oxonitrido [{Ti(η5-C5Me5)(μ-O)}3(μ3-N)] (1) as an organometallic ligand. ► Electronic structure and chemical behavior of 1 were studied by DFT calculations. ► Activation of Ti-N bonds by hexacarbonyl metal complexes.