Modeling lanthanide complexes: Sparkle/AM1 parameters for ytterbium (III)

✍ Scribed by Ricardo O. Freire; Gerd B. Rocha; Alfredo M. Simas

• Book ID: 102305591
• Publisher: John Wiley and Sons
• Year: 2005
• Tongue: English
• Weight: 83 KB
• Volume: 26
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20288

✦ Synopsis

Abstract

The Sparkle/AM1 model is extended to ytterbium (III) complexes. Thus, a set of 15 complexes, with various representative ligands, chosen to be representative of all complexes of high crystallographic quality (R‐factor <0.05 Å) in the Cambridge Crystallographic Database, and which possess oxygen and/or nitrogen as coordinating atoms, was used as the training set. In the validation procedure we added 32 more high quality crystallographic structures. For the 47 complexes, the Sparkle/AM1 unsigned mean error for all interatomic distances between the Yb(III) ion and the ligand atoms of the first sphere of coordination is 0.07 Å, similar to present‐day ab initio/ECP geometry prediction accuracies, and potentially useful for luminescent complex design while being hundreds of times faster. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1524–1528, 2005