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Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium

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

Abstract

The RM1 quantum chemical model for the calculation of complexes of Tm(III), Yb(III) and Lu(III) is advanced. Subsequently, we tested the models by fully optimizing the geometries of 126 complexes. We then compared the optimized structures with known crystallographic ones from the Cambridge Structural Database. Results indicate that, for thulium complexes, the accuracy in terms of the distances between the lanthanide ion and its directly coordinated atoms is about 2%. Corresponding results for ytterbium and lutetium are both 3%, levels of accuracy useful for the design of lanthanide complexes, targeting their countless applications.

Suggested Citation

  • Manoel A M Filho & José Diogo L Dutra & Gerd B Rocha & Alfredo M Simas & Ricardo O Freire, 2016. "Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium," PLOS ONE, Public Library of Science, vol. 11(5), pages 1-11, May.
    • Handle: RePEc:plo:pone00:0154500
    DOI: 10.1371/journal.pone.0154500
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