Sparkle model for the AM1 calculation of dysprosium (III) complexes

The Sparkle/AM1 model, recently defined for Eu(III), Gd(111) and Tb(111) [R.O. Freire, G.B. Rocha, A.M. Simas, Inorg. Chem. 44 (2005) 3299] is extended to Dy(111) complexes, using the same parameterization scheme. Thus, a set of 15 complexes, with various representative ligands of high crystallographic quality (R-factor < 0.05 angstrom) and which possess oxygen and/or nitrogen as coordinating atoms, was used as the training set. For the 30 complexes of the test set, the Sparkle/AM1 unsigned mean error, for all interatomic distances between the Dy(III) ion and the oxygen or nitrogen ligand atoms of the first sphere of coordination, is 0.07 angstrom, a level of accuracy useful for luminescent complex design. (c) 2005 Elsevier B.V. All rights reserved.