Article
Solid-State 47/49Ti NMR of Titanocene Chlorides
The Journal of Physical Chemistry Letters
(2010)
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 to measure anisotropic 47/49Ti NMR interaction parameters, which are extremely sensitive to differences in molecular structure. At a magnetic 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.
Keywords
- NMR Spectroscopy,
- Solid-state NMR,
- quadrupolar nuclei,
- 47Ti and 49Ti NMR,
- Metallocenes,
- titanocenes
Disciplines
Publication Date
September 24, 2010
DOI
10.1021/jz1012017
Publisher Statement
Reprinted (adapted) with permission from The Journal of Physical Chemistry Letters,1(20); 2989-2998. Doi: 10.1021/jz1012017. Copyright 2010 American Chemical Society.
Citation Information
Aaron J. Rossini, Ivan Hung and Robert W. Schurko. "Solid-State 47/49Ti NMR of Titanocene Chlorides" The Journal of Physical Chemistry Letters Vol. 1 Iss. 20 (2010) p. 2989 - 2998 Available at: http://works.bepress.com/aaron-rossini/23/