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Updated: Aug 9, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Theoretical 49Ti NMR chemical shifts
1Institut für Reine und Angewandte Chemie, Carl von Ossietzky Universität Oldenburg, P.O. Box 2503, 26111, Oldenburg, Germany. rainer.koch@uni-oldenburg.de
Abstract:
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.
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