The lanthanide contraction within the sparkle model

摘要

The sparkle model has been introduced to allow the a priori quantum chemical calculation of properties, mainly geometries, of lanthanide complexes. In this work, we compute Sparkle/PM3 optimized geometries for the isostructural series of complexes Ln[TREN-1,2-HOIQO(H2O)2] and Ln[(H2O)9]3+, with Ln = La-Lu (except Pm). The results reveal the expected contraction for each series of complexes. We conclude that the lanthanide contraction phenomenon is indeed present within Sparkle/PM3, a fact which can only reinforce the sparkle model as a powerful tool for the prediction and rationalization of the geometric features of lanthanide complexes and for their a priori design.