Modeling rare earth complexes: Sparkle/AM1 parameters for thulium (III)

• Published in: Chemical physics letters Vol. 411; no. 1; pp. 61 - 65
• Main Authors: Freire, Ricardo O., Rocha, Gerd B., Simas, Alfredo M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.08.2005
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2005.05.099

The Sparkle/AM1 model, recently defined for Eu(III), Gd(III) and Tb(III) [R.O. Freire, G.B. Rocha, A.M., Simas, Inorg. Chem. 44 (2005) 3299], is extended to Tm(III). A set of 15 structures of high crystallographic quality from the Cambridge Crystallographic Database, with ligands chosen to be representative of all complexes with nitrogen or oxygen directly bonded to the Tm(III) ion, was used as a training set. For the 15 complexes, the Sparkle/AM1 unsigned mean error, for all interatomic distances between the Tm(III) ion and the oxygen or nitrogen ligand atoms of the first sphere of coordination, is 0.07 Å, a level of accuracy useful for luminescent complex design.