The Usefulness of Time‐Dependent Density Functional Theory to Describe the Electronic Spectra of Ti‐Containing Catalysts

A good correlation between the experimental UV/Vis spectra of titanium-containing catalysts and the photophysical properties calculated using time-dependent density functional theory (TD-DFT) has been found for a ligand to metal charge transfer (LMCT) from an oxygen atom to a TiIV ion (see scheme). This finding makes the TD-DFT methodology an excellent tool to generate and interpret the electronic spectra of isolated atoms on the surface of heteroatom-containing inorganic substrates.