Publication: Solid-State 47/49Ti NMR of Titanocene Chlorides
All || By Area || By Year| Title | Solid-State 47/49Ti NMR of Titanocene Chlorides | Authors/Editors* | Aaron J. Rossini, Ivan Hung, and Robert W. Schurko* |
|---|---|
| Where published* | The Journal of Physical Chemistry Letters |
| How published* | Journal |
| Year* | 2010 |
| Volume | 1 |
| Number | |
| Pages | 2989â2998 |
| Publisher | American Chemical Society |
| Keywords | |
| Link | |
| Abstract |
Magic angle spinning (MAS) and static 47/49Ti solid-state NMR (SSNMR) spectra of the cyclopentadienyl (Cp) titanium chloride compounds, Cp2TiCl2 (1), Cp*2TiCl2 (2) [Cp* = C5Me5], CpTiCl3 (3), and Cp*TiCl3 (4) have been acquired at magnetic field strengths of 21.1 and 9.4 T. From these spectra, it is possible tomeasure anisotropic 47/49Ti NMR interaction parameters, which are extremely sensitive to differences inmolecular structure. At amagnetic field of 21.1 T, the 47/49Ti spectra can be acquired efficiently with standard echo pulse sequences. Quantum chemical calculations of 47/49Ti electric field gradient (EFG) and chemical shielding (CS) tensor parameters are presented. The theoretical EFG and CS tensor orientations are utilized to relate the anisotropic NMR tensor parameters to the molecular and electronic structures of the complexes. |
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