Abstract
The 1H NMR spectra for a series of alkyl-substituted benzonitriles were investigated in the presence of Eu(fod) 3. The experimental lanthanide-induced shifts (LIS) were determined for the 1:1 complexes, and the structures of the complexes were evaluated by comparison of the experimental LIS with values predicted with the pseudocontact equation. The contribution to the observed LIS from contact shifts and complex formation shifts is shown to be small, and excellent structure fits are obtained. The correct structure of a compound can be reliably selected from several possibilities, even if only one of the structural alternatives is available for experimental study.
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