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)


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.


Cerium Sparkle Model PM3 Lanthanide 


  1. 1.
    Weber, M.J., Lecoq, P., Ruchti, R.C., Woody, C., Yen, W.M., Zhu, R.Y.: Scintillator and Phosphor Materials. In: Materials Research Society Symposium Proceedings, vol. 348, Materials Research Society, Pittsburgh (1994)Google Scholar
  2. 2.
    Freire, R.O., Rocha, G.B., Simas, A.M.: Inorg. Chem. 44, 3299 (2005)CrossRefGoogle Scholar
  3. 3.
    Dewar, M.J.S., Zoebisch, E.G., Healy, E.F., Stewart, J.J.P.: J. Am. Chem. Soc. 107, 3902 (1985)CrossRefGoogle Scholar
  4. 4.
    Freire, R.O., Rocha, G.B., Simas, A.M.: J. Mol. Model 12, 373 (2006)CrossRefGoogle Scholar
  5. 5.
    Lima, P.P., Ferreira, R.A.S., Freire, R.O., Paz, F.A.A., Fu, L.S., Alves, S., Carlos, L.D., Malta, O.L.: Chem. Phys. Chem. 7, 735 (2006)Google Scholar
  6. 6.
    Pavithran, R., Kumar, N.S.S., Biju, S., Reddy, M.L.P., Junior, S.A., Freire, R.O.: Inorg. Chem. 45, 2184 (2006)CrossRefGoogle Scholar
  7. 7.
    Faustino, W.M., Malta, O.L., Teotonio, E.E.S., Brito, H.F., Simas, A.M., de As, G.F.: J. Phys. Chem. A 110, 2510 (2006)CrossRefGoogle Scholar
  8. 8.
    dos Santos, E.R., dos Santos, M.A.C., Freire, R.O., Junior, S.A., Barreto, L.S., de Mesquita, M.E.: Chem. Phys. Lett. 418, 337 (2006)CrossRefGoogle Scholar
  9. 9.
    Pavithran, R., Reddy, M.L.P., Junior, S.A., Freire, R.O., Rocha, G.B., Lima, P.P.: Eur. J. Inorg. Chem. 20, 4129 (2005)CrossRefGoogle Scholar
  10. 10.
    Stewart, J.J.P.: J. Comput. Chem. 10, 209 (1989)CrossRefGoogle Scholar
  11. 11.
    Stewart, J.J.P.: J. Comput. Chem. 10, 221 (1989)CrossRefGoogle Scholar
  12. 12.
    Stewart, J.J.P.: in: Schleyer, P. v. R. (editor-in-chief) Encyclopedia of Computational Chemistry, John Wiley & Sons Ltd., Athens (1998)Google Scholar
  13. 13.
    Stewart, J.J.P.: J. Mol. Model 10, 155 (2006)CrossRefGoogle Scholar
  14. 14.
    Freire, R.O., do Monte, E.V., Rocha, G.B., Simas, A.M.: Inorg. Chem. 691, 2584 (2006)Google Scholar
  15. 15.
    Allen, F.H.: Acta Crystallogr. B 58, 380 (2002)CrossRefGoogle Scholar
  16. 16.
    Bruno, I.J., Cole, J.C., Edgington, P.R., Kessler, M., Macrae, C.F., McCabe, P., Pearson, J., Taylor, R.: Acta Crystallogr. B 58, 389 (2002)CrossRefGoogle Scholar
  17. 17.
    Allen, F.H., Motherwell, W.D.S.: Acta Crystallogr. B 58, 407 (2002)CrossRefGoogle Scholar
  18. 18.
    de Sá, G.F., Malta, O.L., Donega, C.M., Simas, A.M., Longo, R.L., Santa-Cruz, P.A., da Silva Jr., E.F.: Coord. Chem. Rev. 196, 165 (2000)CrossRefGoogle Scholar
  19. 19.
    Conover, W.J.: Practical nonparametric statistics, 3rd edn. John Wiley & Sons, New York (1999)Google Scholar

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

Personalised recommendations