Cerium (III) Complexes Modeling with Sparkle/PM3

  • Alfredo Mayall Simas
  • Ricardo Oliveira Freire
  • Gerd Bruno Rocha
Part of the Lecture Notes in Computer Science book series (LNCS, volume 4488)

Abstract

The Sparkle/PM3 model is extended to cerium(III) complexes. The validation procedure was carried out using only high quality crystallographic structures (R factor < 0.05Å), for a total of thirty-seven Ce(III) complexes. The Sparkle/PM3 unsigned mean error, for all interatomic distances between the Ce(III) ion and the directly coordinating oxygen or nitrogen atoms, is 0.080Å, a level of accuracy equivalent to the Sparkle/AM1 figure of 0.083Å. Moreover, their accuracy is similar to what can be obtained by present-day ab initio effective core potential full geometry optimization calculations on such lanthanide complexes.

Keywords

Cerium Sparkle Model PM3 Lanthanide 

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Copyright information

© Springer Berlin Heidelberg 2007

Authors and Affiliations

  • Alfredo Mayall Simas
    • 1
  • Ricardo Oliveira Freire
    • 1
  • Gerd Bruno Rocha
    • 2
  1. 1.Departamento de Química Fundamental, CCEN, UFPE, 50590-470 – Recife, PEBrazil
  2. 2.Departamento de Química, CCEN, UFPB, 58.059-970 – João Pessoa, PBBrazil

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