A model for the calculation of lanthanide induced shifts of bidentate ligands - 1,3-diols

The NMR-LIS data of the four diastereomeric 2-(hydroxyphenylmethyl) cyclohexanols 1-4 are used to test two possible computational models for bidentate Eu(dpm)B3 complexes. A model taking into account the presence of two equivalent coordinaton centers by averaging the corresponding dipolar fields of both centers proved to be superior to the simpler one assuming only one dipolar field with a fictive coordination center at a point equidistant between the two actual coordination sites. (author)