| Abstract: | The use of lanthanide shift reagents (LSR's) to obtain additional structural information from nuclear magnetic resonance studies has gained widespread acceptance. However, there has not been general agreement with regard to the most appropriate methodology for analysis of the shifted NMR spectra. We present arguments that only the bound shifts (Δ1) corresponding to the LS complex should be used for correlation of lanthanide-induced shifts with molecular structure by means of the pseudocontact equation. Several examples are discussed of compounds for which the relative induced shifts are dependent on the concentration of LSR. For such cases it is not possible for both Δ1 and Δ2 (the bound shift corresponding to the LS2 complex) to correlate successfully with the correct structure. Alternative methods of obtaining bound shifts are critically evaluated. |
