Cerium (III) Complexes Modeling with Sparkle/PM3

The Sparkle/PM3 model is extended to cerium(III) complexes. The validation procedure was carried out using only high quality crystallographic structures (R factor < 0.05Å), for a total of thirty-seven Ce(III) complexes. The Sparkle/PM3 unsigned mean error, for all interatomic distances between the Ce(III) ion and the directly coordinating oxygen or nitrogen atoms, is 0.080Å, a level of accuracy equivalent to the Sparkle/AM1 figure of 0.083Å. Moreover, their accuracy is similar to what can be obtained by present-day ab initio effective core potential full geometry optimization calculations on such lanthanide complexes.