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RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium

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  • José Diogo L Dutra
  • Manoel A M Filho
  • Gerd B Rocha
  • Alfredo M Simas
  • Ricardo O Freire

Abstract

The RM1 model for the lanthanides is parameterized for complexes of the trications of lanthanum, cerium, and praseodymium. The semiempirical quantum chemical model core stands for the [Xe]4fn electronic configuration, with n =0,1,2 for La(III), Ce(III), and Pr(III), respectively. In addition, the valence shell is described by three electrons in a set of 5d, 6s, and 6p orbitals. Results indicate that the present model is more accurate than the previous sparkle models, although these are still very good methods provided the ligands only possess oxygen or nitrogen atoms directly coordinated to the lanthanide ion. For all other different types of coordination, the present RM1 model for the lanthanides is much superior and must definitely be used. Overall, the accuracy of the model is of the order of 0.07Å for La(III) and Pr(III), and 0.08Å for Ce(III) for lanthanide-ligand atom distances which lie mostly around the 2.3Å to 2.6Å interval, implying an error around 3% only.

Suggested Citation

  • José Diogo L Dutra & Manoel A M Filho & Gerd B Rocha & Alfredo M Simas & Ricardo O Freire, 2015. "RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium," PLOS ONE, Public Library of Science, vol. 10(7), pages 1-17, July.
    • Handle: RePEc:plo:pone00:0124372
    DOI: 10.1371/journal.pone.0124372
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