Theoretical 49Ti NMR chemical shifts.
49Ti 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 TiI(4). 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.
Institut für Reine und Angewandte Chemie, Carl von Ossietzky Universität Oldenburg, P.O. Box 2503, 26111, Oldenburg, Germany. rainer.koch@uni-oldenburg.de
Rainer
R
Koch
Torsten
T
Bruhn
D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D012997:Solvents; D014025:Titanium / Q000737:chemistry*
D012997:Solvents; D014025:Titanium