ELECTRONIC SPECTRA OF TI(IV) IN ZEOLITES: AN AB INITIO APPROACH.

Charge transfer in Ti-zeolites: Model titanium-zeolites containing a single Ti(IV) tetrahedral species were built and their electronic excitation spectra were calculated (see picture) via time-dependent density functional theory (TDDFT). A multiple-band profile was obtained in each case, thus highlighting that the features observed in the UV/Vis spectra are not a direct evidence of chemically different Ti(IV) sites