Theoretical 49Ti NMR chemical shifts

J Mol Model. 2006 Jul;12(5):723-9. doi: 10.1007/s00894-005-0081-z. Epub 2006 Mar 29.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Magnetic Resonance Spectroscopy / methods*
  • Models, Chemical
  • Models, Molecular
  • Molecular Conformation
  • Solvents
  • Titanium / chemistry*

Substances

  • Solvents
  • Titanium