Skip to main content
SpringerLink
Log in

Structure of the (O@Nb6O18)8– and (O@Ta6O18)8– Clusters: A Quantum-Chemical Study

  • Letters to the Editor
  • Published:
Russian Journal of General Chemistry Aims and scope Submit manuscript

Abstract

The symmetry (Oh) and internuclear distances in (O@Nb6O18)8–/aq, (O@Ta6O18)8–/aq, O@Nb6O18(Na/K)8, and O@Ta6O18(Na/K)8 clusters were determined by DFT PBE0 calculations. The models of a multicharged cluster in a polarizable aqueous medium and a cluster stabilized by the Na+ and K+ cations provide the agreement of calculations for the hexaniobate and hexatantalate octaanions wuth X-ray diffraction data.

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

References

  1. Hegetschweiler, R., Finn, R.C., Rarig, R.S., Jr., Sander, J., Steinhauser, S., Wörle, M., and Zubieta, J., Inorg. Chim. Acta, 2002, vol. 337, no. 1, p. 39. doi 10.1016/S0020-1693(02)00991-X

    Article  CAS  Google Scholar 

  2. Pickhard, F. and Hartl, H., Z. Anorg. Allg. Chem., 1997, vol. 623, no. 8, p. 1311. doi 10.1002/zaac.19976230823

    Article  CAS  Google Scholar 

  3. Hartl, H., Pickhard, F., Emmerling, F., and Röhr, C., Z. Anorg. Allg. Chem., 2001, vol. 627, no. 12, p. 2630. doi 10.1002/1521-3749(200112)627:12<2630::AIDZAAC2630>3.0.CO;2-B

    Article  CAS  Google Scholar 

  4. Nelson, W.H. and Tobias, R.S., Inorg. Chem., 1963, vol. 2, no. 5, p. 985. doi 10.1021/ic50009a026

    Article  CAS  Google Scholar 

  5. Perdew, J.P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett., 1996, vol. 77, no. 18, p. 3865. doi 10.1103/PhysRevLett.77.3865

    Article  CAS  PubMed  Google Scholar 

  6. Perdew, J.P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett., 1997, vol. 78, no. 7, p. 1396. doi 10.1103/PhysRevLett.78.1396

    Article  CAS  Google Scholar 

  7. Adamo, C. and Barone, V., J. Chem. Phys., 1999, vol. 110, no. 13, p. 6158. doi 10.1063/1.478522

    Article  CAS  Google Scholar 

  8. Tomasi, J. and Persico, M., Chem. Rev., 1994, vol. 94, no. 7, p. 2027. doi 10.1021/cr00031a013

    Article  CAS  Google Scholar 

  9. Tomasi, J., Mennucci, B., and Cammi, R., Chem. Rev., 2005, vol. 105, no. 8, p. 2999. doi 10.1021/cr9904009

    Article  CAS  PubMed  Google Scholar 

  10. Cao, X. and Dolg, M., J. Chem. Phys., 2001, vol. 115, no. 16, p. 7348. doi 10.1063/1.1406535

    Article  CAS  Google Scholar 

  11. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H.P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J.L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J.A., Jr., Peralta, J.E., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Keith, T., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, Ö., Foresman, J.B., Ortiz, J.V., Cioslowski, J., and Fox, D.J., Gaussian 09, Rev. C.01, Wallingford, CT: Gaussian, 2010.

    Google Scholar 

  12. McWeeny, R., J. Chem. Phys., 1951, vol. 19, no. 12, p. 1614. doi 10.1063/1.1748146

    Article  CAS  Google Scholar 

  13. Mulliken, R.S., J. Chem. Phys., 1955, vol. 23, no. 10, p. 1833. doi 10.1063/1.1740588

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Konstantinov Petersburg Institute of Nuclear Physics, “Kurchatov Institute” National Research Center, Orlova Roshcha, Gatchina, 188300, Russia

    M. V. Makarova, S. G. Semenov & A. V. Titov

  2. St. Petersburg State University, St. Petersburg, Russia

    M. E. Bedrina

Authors
  1. M. V. Makarova
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. S. G. Semenov
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. M. E. Bedrina
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. A. V. Titov
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Original Russian Text © M.V. Makarova, S.G. Semenov, M.E. Bedrina, A.V. Titov, 2018, published in Zhurnal Obshchei Khimii, 2018, Vol. 88, No. 11, pp. 1908–1910.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Makarova, M.V., Semenov, S.G., Bedrina, M.E. et al. Structure of the (O@Nb6O18)8– and (O@Ta6O18)8– Clusters: A Quantum-Chemical Study. Russ J Gen Chem 88, 2432–2434 (2018). https://doi.org/10.1134/S1070363218110282

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1070363218110282

Keywords

Search

Navigation