Skip to main content
SpringerLink
Log in

Quantum-chemical studies of the protonation of beryllium β’diketonates

  • Published:
Russian Journal of Coordination Chemistry Aims and scope Submit manuscript

Abstract

Possible routes of the protonation of the free beryllium malonate Be(Mal)2 and beryllium acetylacetonate Be(Acac)2 complexes were determined by the quantum-chemical method in the DFT approximation. The influence of the protonation on the electronic and molecular structures (geometry of the metallocycles, energies and compositions of the molecular orbitals, effective charges on the atoms, and site occupancies of atomic orbital overlapping) was studied. The change in the energy of the molecular orbitals was considered as a function of their localization on the protonated and nonprotonated ligands of the complexes. The addition of a proton to one of the oxygen atoms was shown to be most probable.

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. Yoshida, Z., Ogoshi, H., and Shimidzu, Y., Tetrahedron Lett., 1969, no. 27, p. 2255.

    Article  Google Scholar 

  2. Reutov, V.A., Svistunov, G.M., and Shapkin, N.P., Zh. Obshch. Khim., 1987, vol. 5, no. 9, p. 2060.

    Google Scholar 

  3. Shapkin, N.P., Razov, V.I., Svistunova, I.V., et al., Koord. Khim., 2003, vol. 29, no. 8, p. 590 [Russ. J. Coord. Chem. (Engl. Transl.), vol. 29, no. 8, p. 549].

    Google Scholar 

  4. Shapkin, N.P., Razov, V.I., Svistunova, I.V., et al., Koord. Khim., 2006, vol. 32, no. 5, p. 374 [Russ. J. Coord. Chem. (Engl. Transl.), vol. 32, no. 5, p. 359].

    Google Scholar 

  5. Granovsky, A.A., PC GAMESS/Firefly. Version 7.1.F, http://classic.chem.msu.su/gran/gamess/index.html.

  6. Evans, S., Hamnett, A., Orchard, A.E., and Lloyd, D.R., Disc. Faraday Soc., 1972, vol. 54, p. 227.

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Far East State University, ul. Sukhanova 8, Vladivostok, 690600, Russia

    V. V. Korochentsev, V. I. Vovna, I. B. L’vov & N. P. Shapkin

Authors
  1. V. V. Korochentsev
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. V. I. Vovna
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. I. B. L’vov
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. N. P. Shapkin
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to V. V. Korochentsev.

Additional information

Original Russian Text © V.V. Korochentsev, V.I. Vovna, I.B. L’vov, N.P. Shapkin, 2010, published in Koordinatsionnaya Khimiya, 2010, Vol. 36, No. 6, pp. 439–444.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Korochentsev, V.V., Vovna, V.I., L’vov, I.B. et al. Quantum-chemical studies of the protonation of beryllium β’diketonates. Russ J Coord Chem 36, 436–441 (2010). https://doi.org/10.1134/S1070328410060035

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1070328410060035

Keywords

Search

Navigation