Skip to main content
SpringerLink
Log in

Electron distribution and chemical bonding in M3(XO4)2 molecules (M = Mg, Cu; X = P, V) as determined by Ab initio calculations

  • Electronic Structure
  • Published:
Russian Journal of Inorganic Chemistry Aims and scope Submit manuscript

Abstract

Ab initio quantum-chemical calculations of cage molecules M3(XO4)2 (M = Mg, Cu; X = P, V) have been carried out. Interatomic interactions in them are quantitatively characterized based on analysis of the electronic properties at the critical points in electron density. The Mg-O interaction is close to pure closed-shell interactions, whereas the other interactions can be treated as intermediate with different degrees of covalence. The specific features of the electronic structure of the molecules are revealed with the use of the electron pair localization function. The arrangement of electron pairs in the outer shells of the cores of the transition metals Cu and V corresponds to the Gillespie model of the regions of local concentration of electrons located opposite the ligands, which illustrates the mechanism of bonding of atoms of the third and subsequent periods of the periodic table.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. A. G. Nord, G. Aberg, T. Stefanidis, P. Kierkegaard, and V. Grigoriadis, Chem. Scr. 25, 212 (1985).

    CAS  Google Scholar 

  2. A. G. Nord and P. Kierkegaard, Acta Chem. Scand. 22, 1466 (1968).

    Article  CAS  Google Scholar 

  3. S. Jaulmes, A. Elfakir, M. Quarton, F. Brunet, and C. Chopin, J. Solid State Chem. 129, 341 (1997).

    Article  CAS  Google Scholar 

  4. G. L. Shoemaker, J. B. Anderson, and E. Kostiner, Acta Crystallogr., Sect. B: Struct. Sci. 33, 2969 (1977).

    Article  Google Scholar 

  5. J. B. Forsyth, C. Wilkinson, S. Paster, and H. Effenberger, J. Phys.: Condens. Matter 2, 1609 (1990)

    Article  CAS  Google Scholar 

  6. N. Krishnamachari and C. Calvo, J. Coden ASTM CJCHAG 49, 1629 (1971).

    CAS  Google Scholar 

  7. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford Univ. Press, New York, 1994; Mir, Moscow, 2001).

    Google Scholar 

  8. R. F. W. Bader, P. J. MacDougall, and C. D. H. Lau, J. Am. Chem. Soc. 106, 1594 (1984).

    Article  CAS  Google Scholar 

  9. D. Marabello, R. Bianchi, G. Gervasio, and F. Cargnoni, Acta Crystallogr., Sect. A: Found. Crystallogr. 60, 494 (2004).

    Article  CAS  Google Scholar 

  10. R. F. W. Bader and H. Essén, J. Chem. Phys. 80, 1943 (1984).

    Article  CAS  Google Scholar 

  11. A. Espinosa, L. Alkorta, J. Elguero, and E. Molins, J. Chem. Phys. 117, 5529 (2002).

    Article  CAS  Google Scholar 

  12. V. G. Tsirelson, Acta Crystallogr., Sect. A: Found. Crystallogr. 55Suppl., Abstract M13-OF003 (1999).

  13. A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92, 5397 (1990).

    Article  CAS  Google Scholar 

  14. B. Silvi and A. Savin, Nature 371, 683 (1994).

    Article  CAS  Google Scholar 

  15. A. Savin, B. Silvi, and F. Colonna, Can. J. Chem. 74, 1088 (1996).

    Article  CAS  Google Scholar 

  16. R. F. W. Bader, S. Johnson, T. H. Tang, and P. L. A. Popelier, J. Phys. Chem. 100(38), 15398 (1996).

    Article  CAS  Google Scholar 

  17. M. W. Schmidt, K. K. Baldridge, and J. A. Boatz, J. Comput. Chem. 14, 1347 (1993); A. A. Granovsky, http://www.classic.chem.msu.su/gran/games/.

    Article  CAS  Google Scholar 

  18. F. W. Biegler-Konig, R. F. W. Bader, and T.-H. Tang, J. Comput. Chem. 3, 317 (1982).

    Article  Google Scholar 

  19. M. F. Bobrov and M. V. Yakovlev, in Proceedings of the Conference on Advances in Chemistry and Chemical Engineering (RKhTU im. D.I. Mendeleeva, Moscow, 2000), Issue XIV, Part 3, p. 61 [in Russian].

    Google Scholar 

  20. V. G. Tsirel’son and M. F. Bobrov, Quantum Chemistry of Molecules (RKhTU im. D.I. Mendeleeva, Moscow, 2001) [in Russian].

    Google Scholar 

  21. Y. Aray and R. F. W. Bader, Surf. Sci. 351, 233 (1996).

    Article  CAS  Google Scholar 

  22. V. G. Tsirelson, A. S. Avilov, Yu. A. Abramov, E. L. Belokoneva, R. Kitaneh, R., and D. Feil, Acta Crystallogr., Sect. B: Struct. Sci. 54, 8 (1998).

    Article  Google Scholar 

  23. R. D. Shannon, Acta Crystallogr., Sect. A: Found. Crystallogr. 32, 751 (1976).

    Article  Google Scholar 

  24. S. A. Semiletov, Kristallografiya 21(4), 752 (1976).

    CAS  Google Scholar 

  25. R. J. Gillespie, I. Bytheway, T.-H. Tang, and R. F. W. Bader, Inorg. Chem. 35, 3954 (1996).

    Article  CAS  Google Scholar 

  26. I. Bytheway, P. Popelier, and R. J. Gillespie, Can. J. Chem. 74(6), 1059 (1996).

    Article  CAS  Google Scholar 

  27. R. F. W. Bader, R. J. Gillespie, and F. Martin, Chem. Phys. Lett. 290, 488 (1998).

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Mendeleev University of Chemical Technology, Miusskaya pl. 9, Moscow, 125190, Russia

    A. N. Egorova & V. G. Tsirel’son

Authors
  1. A. N. Egorova
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. V. G. Tsirel’son
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Original Russian Text © A.N. Egorova, V.G. Tsirel’son, 2006, published in Zhurnal Neorganicheskoi Khimii, 2006, Vol. 51, No. 6, pp. 1012–1019.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Egorova, A.N., Tsirel’son, V.G. Electron distribution and chemical bonding in M3(XO4)2 molecules (M = Mg, Cu; X = P, V) as determined by Ab initio calculations. Russ. J. Inorg. Chem. 51, 941–948 (2006). https://doi.org/10.1134/S0036023606060143

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S0036023606060143

Keywords

Search

Navigation