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We investigate the charge density distribution in titanium dioxide, moleculartitanium complexes and a variety of periodic titanium compounds usingdelocalization indices and Bader charge analysis. Our results are in agreementwith previous experimental and theoretical investigations on the chargestability and deviation from formal oxidation states in transition metalcompounds. We present examples for practically relevant redox processes, usingmolecular titanium dioxide model systems, that illustrate the failure of formaloxidation states to account for some redox phenomena. We observe a pronouncedcharge stability on titanium for trial systems which are expected to be mainlyionic. No environment tested by us is capable to reduce the local titaniumcharge remainder below one electron.

Stability of charges in titanium compounds and charge transfer to oxygen in titanium dioxide