Doklady Chemistry

, Volume 473, Issue 1, pp 57–62 | Cite as

Trinuclear adducts of cobalt diketonates based on di-o-quinone with a bis(chelate) linker: Computational search for spin qubits

  • A. A. Starikova
  • V. I. Minkin


Computer modeling (DFT UB3LYP*/6-311++G(d,p)) of trinuclear cobalt diketonate adducts based on di-o-quinone containing a bis(chelate) linker has been performed. Calculations predict the stability of the compounds to dissociation into the initial molecules. It has been demonstrated that rational choice of the metal atom of the bis(chelate) linker and the type of ancillary ligand of the terminal moieties makes it possible to find a system exhibiting the properties of logical elements of quantum computers—spin qubits.


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  1. 1.
    Aromi, G., Aguila, D., Gamez, P., Luis, F., and Roubeau, O., Chem. Soc. Rev., 2012, vol. 41, no. 2, pp. 537–546.CrossRefGoogle Scholar
  2. 2.
    Leuenberger, M.N. and Loss, D., Nature, 2001, vol. 410, no. 6830, pp. 789–793.CrossRefGoogle Scholar
  3. 3.
    Troiani, F. and Affronte, M., Chem. Soc. Rev., 2011, vol. 40, no. 6, pp. 3119–3129.CrossRefGoogle Scholar
  4. 4.
    Timco, G.A., Faust, T.B., Tuna, F., and Winpenny, R.E.P., Chem. Soc. Rev., 2011, vol. 40, pp. 3067–3075.CrossRefGoogle Scholar
  5. 5.
    Buchanan, R.M. and Pierpont, C.G., J. Am. Chem. Soc., 1980, vol. 102, no. 15, pp. 4951–4957.CrossRefGoogle Scholar
  6. 6.
    Minkin, V.I., Starikova, A.A., and Starikov, A.G., Dalton Trans., 2015, vol. 44, no. 4, pp. 1982–1991.CrossRefGoogle Scholar
  7. 7.
    Minkin, V.I., Starikov, A.G., and Starikova, A.A., Dalton Trans., 2015, vol. 44, no. 40, pp. 17819–17828.CrossRefGoogle Scholar
  8. 8.
    Starikova, A.A. and Minkin, V.I., Mendeleev Commun., 2016, vol. 26, no. 5, pp. 423–425.CrossRefGoogle Scholar
  9. 9.
    Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al., Gaussian-09, Revision D.01, Wallingford Gaussian, Inc., 2013.Google Scholar
  10. 10.
    Reiher, M., Salomon, O., and Hess, B.A., Theor. Chem. Acc., 2001, vol. 107, no. 3, pp. 48–55.CrossRefGoogle Scholar
  11. 11.
    Koval, V.V., Starikov, A.G., Minyaev, R.M. and Minkin, V.I., Dokl. Chem., 2010, vol. 435, no. 2, pp. 319–324.CrossRefGoogle Scholar
  12. 12.
    Noodleman, L., J. Chem. Phys., 1981, vol. 74, no. 10, pp. 5737–5743.CrossRefGoogle Scholar
  13. 13.
    Shoji, M., Koizumi, K., Kitagawa, Y., Kawakami, T., Yamanaka, S., Okumura, M., and Yamaguchi, K., Chem. Phys. Lett., 2006, vol. 432, no. 1, pp. 343–347.CrossRefGoogle Scholar
  14. 14.
    Harvey, J.N., Aschi, M., Schwarz, H., and Koch, W., Theor. Chem. Acc., 1998, vol. 99, no. 2, pp. 95–99.CrossRefGoogle Scholar
  15. 15.
    Antipin, M.Yu., Ivakhnenko, E.P., Koshchienko, Yu.V., Knyazev, P.A., Korobov, M.S., Chernyshev, A.V., Lysenko, K.A., Starikov, A.G., and Minkin, V.I., Russ. Chem. Bull., 2013, vol. 62, no. 8, pp. 1744–1751.CrossRefGoogle Scholar

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© Pleiades Publishing, Ltd. 2017

Authors and Affiliations

  1. 1.Institute of Physical and Organic ChemistrySouthern Federal UniversityRostov-on DonRussia

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