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

Authors

  • Ricardo O. Freire,

    1. Departamento de Química Fundamental, CCEN, Universidade Federal de Pernambuco, Recife, PE 50590-470, Brazil
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  • Gerd B. Rocha,

    1. Departamento de Química Fundamental, CCEN, Universidade Federal de Pernambuco, Recife, PE 50590-470, Brazil
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  • Alfredo M. Simas

    Corresponding author
    1. Departamento de Química Fundamental, CCEN, Universidade Federal de Pernambuco, Recife, PE 50590-470, Brazil
    • Departamento de Química Fundamental, CCEN, Universidade Federal de Pernambuco, Recife, PE 50590-470, Brazil
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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

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