A method is outlined to determine the dipolar contribution to the isotropic chemical shift for substrates attached to a lanthanide shift reagent. The procedure is illustrated for Ln(dpm)3(py)2 complexes, with Ln = Ho, Tb. The difference between the calculated dipolar contribution to the shift and the experimental shift is about 10%. The discrepancy can be accounted for by small nondipolar shift contributions and/or assumptions concerning the molecular structure.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry