Sparkle/PM3 parameters for praseodymium(III) and ytterbium(III)

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• 作者：Ricardo O. Freire ; Gerd B. Rocha ; Alfredo M. Simas
• 刊名：Chemical Physics Letters
• 出版年：2007
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：25 June 2007
• 卷：441
• 期：4-6
• 页码：354-357
• 文件大小：353 K

摘要

The Sparkle/PM3 model is extended to praseodymium(III), and ytterbium(III) complexes. The same two sets of 15 complexes used to parameterize Sparkle/AM1, were used as training sets. The validation procedure included additional high quality crystallographic structures for a total of 48 structures of Pr(III) complexes, and 47 Yb(III) complexes. The Sparkle/PM3 unsigned mean error (UME), for all interatomic distances between the trivalent lanthanide ion and the ligand atoms of the first sphere of coordination is 0.09 Å for Pr(III); and 0.08 Å for Yb(III). These figures are similar to the Sparkle/AM1 ones of 0.08 Å, and 0.08 Å respectively, indicating they are all comparable parameterizations.