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Dual magnetic behavior of Co(II) and Fe(II) bis(chelate) adducts with Di-o-diiminobenzoquinone: Quantum chemical modeling

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Abstract

Computational modeling (DFT UB3LYP*/6-311++G(d,p)) of electroneutral binuclear 2: 1 adducts of cobalt and iron bis(chelates) with N-phenyl-di-o-diiminobenzoquinone bearing the dimethylene linker is performed. The geometries of all electromers of the complexes are determined, and their stabilization energies and exchange interaction parameters are calculated. The magnetic properties of the compounds under study are determined by the metal nature: the cobalt diketonate adducts undergo one- and two-step valence tautomeric rearrangements, while the mixed-ligand iron complexes are capable of demonstrating spin crossover. The calculation results make it possible to regard the studied adducts as the basis for designing molecular switches and spin qubits.

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References

  1. Kahn, O., Molecular Magnetism, New York: VCH, 1993.

    Google Scholar 

  2. Ovcharenko, V.I. and Sagdeev, R.Z., Russ. Chem. Rev., 1999, vol. 68, no. 5, p. 345.

    Article  CAS  Google Scholar 

  3. Linares, J., Codjovi, E., and Garcia, Y., Sensors, 2012, vol. 12, no. 4, p. 4479.

    Article  CAS  Google Scholar 

  4. Dommaschk, M., Peters, M., Gutzeit, F., et al., J. Am. Chem. Soc., 2015, vol. 137, no. 24, p. 7552.

    Article  CAS  Google Scholar 

  5. Matsuda, M., Isazaki, H., and Tajima, H., Thin Solid Films, 2008, vol. 517, no. 4, p. 1465.

    Article  CAS  Google Scholar 

  6. Halcrow, M.A., Spin-Crossover Materials: Properties and Applications, Chichester: Wiley, 2013.

    Book  Google Scholar 

  7. Buchanan, R.M. and Pierpont, C.G., J. Am. Chem. Soc., 1980, vol. 102, no. 15, p. 4951.

    Article  CAS  Google Scholar 

  8. Halcrow, M.A., Polyhedron, 2007, vol. 26, no. 14, p. 3523.

    Article  CAS  Google Scholar 

  9. Harding, D.J., Harding, P., and Phonsri, W., Coord. Chem. Rev., 2016, vol. 313, p. 38.

    Article  CAS  Google Scholar 

  10. Evangelio, E. and Ruiz-Molina, D., C. R. Chim., 2008, vol. 11, no. 10, p. 1137.

    Article  CAS  Google Scholar 

  11. Tezgerevska, T., Alley, K.G., and Boskovic, C., Coord. Chem. Rev., 2014, vol. 268, p. 23.

    Article  CAS  Google Scholar 

  12. Ivakhnenko, E.P., Koshchienko, Yu.V., Knyazev, P.A., et al., Dokl. Chem., 2011, vol. 438, no. 2, p. 155.

    Article  CAS  Google Scholar 

  13. Ivakhnenko, E.P., Koshchienko, Yu.V., Knyazev, P.A. et al., Russ. J. Coord. Chem., 2016, vol. 42, no. 4, p. 252.

    Article  CAS  Google Scholar 

  14. Minkin, V.I., Starikova, A.A., and Starikov, A.G., Dalton Trans., 2015, vol. 44, no. 4, p. 1982.

    Article  CAS  Google Scholar 

  15. Minkin, V.I., Starikov, A.G., and Starikova, A.A., Dalton Trans., 2015, vol. 44, no. 40, p. 17819.

    Article  CAS  Google Scholar 

  16. Minkin, V.I., Starikova, A.A., and Starikov, A.G., Dalton Trans., 2016, vol. 45, no. 30, p. 12103.

    Article  CAS  Google Scholar 

  17. Starikova, A.A., Starikov, A.G., and Minkin, V.I., Russ. J. Coord. Chem., 2017, vol. 43, no. 4, p. 197.

    Article  CAS  Google Scholar 

  18. Abakumov, G.A., Nevodchikov, V.I., Druzhkov, O.N., et al., Russ. Chem. Bull., 1997, vol. 46, no. 4, p. 771.

    Article  CAS  Google Scholar 

  19. Piskunov, A.V., Cherkasov, V.K., Druzhkov, O.N., et al., Russ. Chem. Bull., 2005, vol. 54, no. 7, p. 1627.

    Article  CAS  Google Scholar 

  20. Abakumov, G.A., Cherkasov, V.K., Kocherova, T.N., et al., Russ. Chem. Bull., 2007, vol. 56, no. 9, p. 1849.

    Article  CAS  Google Scholar 

  21. Poddel’sky, A.I., Piskunov, A.V., Druzhkov, N.O., et al., Z. Anorg. Allg. Chem., 2009, vol. 635, no. 15, p. 2563.

    Google Scholar 

  22. Aromí, G., Aguilá, D., Gamez, P., et al., Chem. Soc. Rev., 2012, vol. 41, no. 2, p. 537.

    Article  Google Scholar 

  23. Starikov, A.G., Minyaev, R.M., Starikova, A.A., and Minkin, V.I., Dokl. Chem., 2011, vol. 440, no. 2, p. 289.

    Article  CAS  Google Scholar 

  24. Minkin, V.I., Starikova, A.A., and Minyaev, R.M., Dalton Trans., 2013, vol. 42, no. 5, p. 1726.

    Article  CAS  Google Scholar 

  25. Starikova, A.A., Minkin, V.I., and Starikov, A.G., Mendeleev Commun., 2014, vol. 24, no. 6, p. 329.

    Article  CAS  Google Scholar 

  26. Minkin, V.I., Starikova, A.A., and Starikov, A.G., Russ. Chem. Bull., 2017, vol. 66, no. 2, p. 208.

    Article  CAS  Google Scholar 

  27. Minkin, V.I. and Starikova, A.A., Mendeleev Commun., 2015, vol. 25, no. 2, p. 83.

    Article  CAS  Google Scholar 

  28. Starikova, A.A., Starikov, A.G., and Minkin, V.I., Russ. Chem. Bull., 2016, vol. 65, no. 6, p. 1464.

    Article  CAS  Google Scholar 

  29. Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al., Gaussian-09. Revision E. 01, Wallingford: Gaussian, 2013.

    Google Scholar 

  30. Reiher, M., Salomon, O., and Hess, B.A., Theor. Chem. Acc., 2001, vol. 107, no. 3, p. 48.

    Article  CAS  Google Scholar 

  31. Ivakhnenko, E.P., Starikov, A.G., Minkin, V.I., et al., Inorg. Chem., 2011, vol. 50, no. 15, p. 7022.

    Article  CAS  Google Scholar 

  32. Starikov, A.G., Minkin, V.I., Minyaev, R.M., and Koval, V.V., J. Phys. Chem. A, 2010, vol. 114, no. 29, p. 7780.

    Article  CAS  Google Scholar 

  33. Sato, D., Shiota, Y., Juhasz, G., and Yoshizawa, K., J. Phys. Chem. A, 2010, vol. 114, no. 49, p. 12928.

    Article  CAS  Google Scholar 

  34. Starikov, A.G., Minkin, V.I., and Starikova, A.A., Struct. Chem., 2014, vol. 25, no. 6, p. 1865.

    Article  CAS  Google Scholar 

  35. Cirera, J. and Paesani, F., Inorg. Chem., 2012, vol. 51, no. 15, p. 8194.

    Article  CAS  Google Scholar 

  36. Noodleman, L., J. Chem. Phys., 1981, vol. 74, no. 10, p. 5737.

    Article  CAS  Google Scholar 

  37. Shoji, M., Koizumi, K., Kitagawa, Y., et al., Chem. Phys. Lett., 2006, vol. 432, no. 1, p. 343.

    Article  CAS  Google Scholar 

  38. http://www.chemcraftprog.com.

  39. Bally, T., Nat. Chem., 2010, vol. 2, no. 3, p. 165.

    Article  CAS  Google Scholar 

  40. Caneschi, A., Cornia, A., and Dei, A., Inorg. Chem., 1998, vol. 37, no. 13, p. 3419.

    Article  CAS  Google Scholar 

  41. Bubnov, M.P., Skorodumova, N.A., Arapova, A.V., et al., Inorg. Chem., 2015, vol. 54, no. 16, p. 7767.

    Article  CAS  Google Scholar 

  42. Starikova, A. A., Minyaev, R.M., Starikov, A.G., and Minkin V.I., Dokl. Chem., 2015, vol. 460, no. 1, p. 5.

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russia

    A. A. Starikova, A. G. Starikov & V. I. Minkin

Authors
  1. A. A. Starikova
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  2. A. G. Starikov
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  3. V. I. Minkin
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Correspondence to A. A. Starikova.

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Original Russian Text © A.A. Starikova, A.G. Starikov, V.I. Minkin, 2017, published in Koordinatsionnaya Khimiya, 2017, Vol. 43, No. 11, pp. 650–658.

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Starikova, A.A., Starikov, A.G. & Minkin, V.I. Dual magnetic behavior of Co(II) and Fe(II) bis(chelate) adducts with Di-o-diiminobenzoquinone: Quantum chemical modeling. Russ J Coord Chem 43, 718–726 (2017). https://doi.org/10.1134/S1070328417110094

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  • DOI: https://doi.org/10.1134/S1070328417110094

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