Theoretical Ti-49 NMR chemical shifts
Ti-49 chemical shifts for a total of 20 titanium complexes are reported, and several levels of theory are evaluated in order to identify a reliable approach for the calculation of titanium NMR data. The popular B3LYP/6-31G(d)//B3LYP/6-31G(d) proves to give very good agreement with experimental data over a range from 1,400 to -1,300 ppm. The MP2/6-31G(d)//MP2/6-31G(d) level computes even smaller average deviations but fails for TiI4. This behavior together with its huge demand for computational resources requires careful handling of this theoretical level. In addition, NMR data for five titanium fulvene (or related) complexes are given.
ti-49 nmr nmr chemical shifts density functional calculations