Skip to main content
SpringerLink
Log in

Computer Simulation of the Structure and Magnetic Properties of Cobalt Complexes with N-Substituted Pyridinophanes and Radical-Functionalized o-Benzoquinones

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

Abstract

The structure and energy and magnetic characteristics of mononuclear cobalt complex with N,N'-dialkyl-2,11-diaza[3.3]-(2,6)pyridinophanes and o-benzoquinone ligands containing stable radicals (nitronyl nitroxide and TEMPO) were studied by the density functional theory (DFT UTPSSh/6-311++G(d,p)). It was shown that the stability of electromeric forms of complexes and, hence, the possibility of implementing the magnetic bistability mechanisms (spin-crossover and valence tautomerism) can be controlled by varying alkyl substituents at the tetraazamacrocycle nitrogen atoms. The nature of the radical group determines the strength of exchange interactions in which it participates, but does not affect the exchange in the redox-active moiety.

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

Fig. 1.
Fig. 2.
Fig. 3.

Similar content being viewed by others

REFERENCES

  1. Sato, O., Tao, J., and Zhang, Y.Z., Angew. Chem., Int. Ed. Engl., 2007, vol. 46, no. 13, p. 2152.

    Article  CAS  Google Scholar 

  2. Molecular Switches, Feringa, B.L. and Browne, W.R., Eds., Weinheim: Wiley, 2011.

    Google Scholar 

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

    Article  PubMed  Google Scholar 

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

    Google Scholar 

  5. Sato, O., Nature Chem., 2016, vol. 8, no. 7, p. 644.

    Article  CAS  Google Scholar 

  6. Senthil Kumar, K. and Ruben, M., Coord. Chem. Rev., 2017, vol. 346, p. 176.

    Article  CAS  Google Scholar 

  7. Lutsenko, I.A., Kiskin, M.A., Efimov, N.N., et al., Polyhedron, 2017, vol. 137, p. 165.

    Article  CAS  Google Scholar 

  8. Bazhina, E.S., Aleksandrov, G.G., Kiskin, M.A., et al., Eur. J. Inorg. Chem., 2018, no. 47, p. 5075.

  9. Lutsenko, I.A., Kiskin, M.A., Nelyubina, Y.V., et al., Polyhedron, 2019, vol. 159, p. 426.

    Article  CAS  Google Scholar 

  10. Spin Crossover in Transition Metal Compounds. I: Topics in Current Chemistry, Gutlich, P. and Goodwin, H.A., Eds., Berlin: Springer, 2004. vol. 233.

    Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  14. Hayami, S., Kato, K., Komatsu, Y., et al., Dalton Trans., 2011, vol. 40, no. 10, p. 2167.

    Article  CAS  PubMed  Google Scholar 

  15. Pierpont, C.G., Coord. Chem. Rev., 2001, vols. 216–217, p. 99.

    Article  Google Scholar 

  16. Shultz, D.A., Magnetism: Molecules to Materials II, Miller, J.S. and Drillon, M., Eds., New York: Wiley, 2001, p. 281.

    Google Scholar 

  17. Evangelio, E. and Ruiz-Molina, D., Eur. J. Inorg. Chem., 2005, no. 15, p. 2957.

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

    Article  CAS  Google Scholar 

  19. Benelli, C., Dei, A., Gatteschi, D., and Pardi, L., Inorg. Chim. Acta, 1989, vol. 163, no. 1, p. 99.

    Article  CAS  Google Scholar 

  20. Caneschi, A., Dei, A., Gatteschi, D., and Tangoulis, V., Inorg. Chem., 2002, vol. 41, no. 13, p. 3508.

    Article  CAS  PubMed  Google Scholar 

  21. Bencini, A., Caneschi, A., Carbonera, C., et al., J. Mol. Struct., 2003, vol. 656, nos. 1–3, p. 141.

    Article  CAS  Google Scholar 

  22. Beni, A., Dei, A., Rizzitano, M., and Sorace, L., Chem. Commun., 2007, no. 21, p. 2160.

  23. Beni, A., Dei, A., Laschi, S., et al., Chem.-Eur. J., 2008, vol. 14, no. 6, p. 1804.

    Article  CAS  PubMed  Google Scholar 

  24. Dapporto, P., Dei, A., Poneti, G., and Sorace, L., Chem.-Eur. J., 2008, vol. 14, no. 35, p. 10915.

    Article  CAS  PubMed  Google Scholar 

  25. Dei, A., Feis, A., Poneti, G., and Sorace, L., Inorg. Chim. Acta, 2008, vol. 361, p. 3842.

    Article  CAS  Google Scholar 

  26. Poneti, G., Mannini, M., Sorace, L., et al., Chem. Phys. Chem., 2009, vol. 10, no. 12, p. 2090.

    Article  CAS  PubMed  Google Scholar 

  27. Dei, A. and Sorace, L., Appl. Magn. Res., 2010, vol. 38, no. 2, p. 139.

    Article  CAS  Google Scholar 

  28. Gransbury, G.K., Boulon, M.-E., Petrie, S., et al., Inor-g. Chem., 2019, vol. 58, no. 7, p. 4230.

    Article  CAS  Google Scholar 

  29. Starikova, A.A., Chegerev, M.G., and Starikov, A.G., Russ. J. Coord. Chem., 2020, vol. 46, no. 3, p. 193. https://doi.org/10.1134/S1070328420030070

    Article  CAS  Google Scholar 

  30. Simaan, A.J., Boillot, M.-L., Carrasco, R., et al., Chem.-Eur. J., 2005, vol. 11, no. 6, p. 1779.

    Article  CAS  PubMed  Google Scholar 

  31. Graf, M., Wolmershauser, G., Kelm, H., et al., Angew. Chem., Int. Ed. Engl., 2010, vol. 49, no. 5, p. 950.

    Article  CAS  Google Scholar 

  32. Carbonera, C., Dei, A., Letard, J.-F., et al., Angew. Chem., Int. Ed. Engl., 2004, vol. 43, no. 24, p. 3136.

    Article  CAS  Google Scholar 

  33. Tao, J., Maruyama, H., and Sato, O., J. Am. Chem. Soc., 2006, vol. 128, no. 6, p. 1790.

    Article  CAS  PubMed  Google Scholar 

  34. Min, K.S., DiPasquale, A.G., Golen, J.A., et al., J. Am. Chem. Soc., 2007, vol. 129, no. 8, p. 2360.

    Article  CAS  PubMed  Google Scholar 

  35. Min, K.S., DiPasquale, A.G., Rheingold, A.L., et al., J. Am. Chem. Soc., 2009, vol. 131, no. 17, p. 6229.

    Article  CAS  PubMed  Google Scholar 

  36. Alley, K.G., Poneti, G., Aitken, J.B., et al., Inorg. Chem., 2012, vol. 51, no. 7, p. 3944.

    Article  CAS  PubMed  Google Scholar 

  37. Alley, K.G., Poneti, G., Robinson, P.S.D., et al., J. Am. Chem. Soc., 2013, vol. 135, no. 22, p. 8304.

    Article  CAS  PubMed  Google Scholar 

  38. Poneti, G., Mannini, M., Cortigiani, B., et al., Inorg. Chem., 2013, vol. 52, no. 20, p. 11798.

    Article  CAS  PubMed  Google Scholar 

  39. Mulyana, Y., Alley, K.G., Davies, K.M., et al., Dalton Trans., 2014, vol. 43, no. 6, p. 2499.

    Article  CAS  PubMed  Google Scholar 

  40. Madadi, A., Itazaki, M., Gable, R.W., et al., Eur. J. Inor-g. Chem., 2015, no. 30, p. 4991.

  41. Starikov, A.G., Starikova, A.A., and Minkin, V.I., Dokl. Chem., 2016, vol. 467, no. 1, p. 83.

    Article  CAS  Google Scholar 

  42. Starikova, A.A., Chegerev, M.G., Starikov, A.G., and Minkin, V.I., Comp. Theor. Chem., 2018, vol. 1124, p. 15.

    Article  CAS  Google Scholar 

  43. Tezgerevska, T., Rousset, E., Gable, R.W., et al., Dalton Trans., 2019, vol. 48, no. 31, p. 11674.

    Article  CAS  PubMed  Google Scholar 

  44. Shultz, D.A., Bodnar, S.H., Vostrikova, K.E., and Kampf, J.W., Inorg. Chem., 2000, vol. 39, no. 26, p. 6091.

    Article  CAS  PubMed  Google Scholar 

  45. Shultz, D.A., Vostrikova, K.E., Bodnar, S.H., et al., J. Am. Chem. Soc., 2003, vol. 125, no. 6, p. 1607.

    Article  CAS  PubMed  Google Scholar 

  46. Shultz, D.A., Kumar, R.K., Bin-Salamon, S., and Kirk, M.L., Polyhedron, 2005, vol. 25, nos. 16−17, p. 2876.

    Article  CAS  Google Scholar 

  47. Kirk, M.L. and Shultz, D.A., Coord. Chem. Rev., 2013, vol. 257, no. 1, p. 218.

    Article  CAS  Google Scholar 

  48. Tichnell, C.R., Shultz, D.A., Popescu, C.V., et al., Ino-rg. Chem., 2015, vol. 54, no. 9, p. 4466.

    Article  CAS  Google Scholar 

  49. Bubnov, M., Cherkasova, A., Teplova, I., et al., Polyhedron, 2016, vol. 119, p. 317.

    Article  CAS  Google Scholar 

  50. Bubnov, M.P., Teplova, I.A., Kopylova, E.A., et al., Inorg. Chem., 2017, vol. 56, no. 5, p. 2426.

    Article  CAS  PubMed  Google Scholar 

  51. Zolotukhin, A.A., Bubnov, M.P., Arapova, A.V., et al., Inorg. Chem., 2017, vol. 56, no. 24, p. 14751.

    Article  CAS  PubMed  Google Scholar 

  52. Cherkasova, A.V., Kozhanov, K.A., Zolotukhin, A.A., et al., Russ. J. Coord. Chem., 2019, vol. 45, no. 7, p. 489. https://doi.org/10.1134/S1070328419070029

    Article  CAS  Google Scholar 

  53. Protasenko, N.A., Poddel’sky, A.I., Bogomyakov, A.S., et al., Inorg. Chim. Acta, 2019, vol. 489, p. 1.

    Article  CAS  Google Scholar 

  54. Tretyakov, E.V. and Ovcharenko, V.I., Russ. Chem. Rev., 2009, vol. 78, no. 11, p. 971.

    Article  CAS  Google Scholar 

  55. Stable Radicals: Fundamental and Applied Aspects of Odd-Electron Compounds, Hicks, R., Ed., Chichester: Wiley, 2011.

    Google Scholar 

  56. Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al., Gaussian 16. Revision A. 03, Wallingford: Gaussian, 2016.

    Google Scholar 

  57. Tao, J.M., Perdew, J.P., Staroverov, V.N., and Scuseria, G.E., Phys. Rev. Lett., 2003, vol. 91, no. 14, p. 146401.

    Article  PubMed  CAS  Google Scholar 

  58. Staroverov, V.N., Scuseria, G.E., Tao, J., and Perdew, J.P., J. Chem. Phys., 2003, vol. 119, no. 23, p. 12129.

    Article  CAS  Google Scholar 

  59. Bannwarth, A., Schmidt, S.O., Peters, G., et al., Eur. J. Inorg. Chem., 2012, no. 16, p. 2776.

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

    Article  CAS  PubMed  Google Scholar 

  61. Starikova, A.A. and Minkin, V.I., Russ. J. Coord. Chem., 2018, vol. 44, no. 8, p. 483. https://doi.org/10.1134/S1070328418080079

    Article  CAS  Google Scholar 

  62. Starikov, A.G., Starikova, A.A., Chegerev, M.G., and Minkin, V.I., Russ. J. Coord. Chem., 2019, vol. 45, no. 2, p. 105. https://doi.org/10.1134/S1070328419020088

    Article  CAS  Google Scholar 

  63. Cirera, J., Via-Nadal, M., and Ruiz, E., Inorg. Chem., 2018, vol. 57, no. 22, p. 14097.

    Article  CAS  PubMed  Google Scholar 

  64. Starikova, A.A., Metelitsa, E.A., and Minkin, V.I., Russ. J. Coord. Chem., 2019, vol. 45, no. 6, p. 411. https://doi.org/10.1134/S1070328419060095

    Article  CAS  Google Scholar 

  65. Starikov, A.G., Chegerev, M.G., Starikova, A.A., and Minkin, V.I., Russ. J. Coord. Chem., 2019, vol. 45, no. 1, p. 675. https://doi.org/10.1134/S1070328419090082

    Article  CAS  Google Scholar 

  66. Minkin, V.I., Starikov, A.G., and Starikova, A.A., Pure Appl. Chem., 2018, vol. 90, no. 5, p. 811.

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  68. Shoji, M., Koizumi, K., Kitagawa, Y., et al., Chem. Phys. Lett., 2006, vol. 432, nos. 1–3, p. 343.

    Article  CAS  Google Scholar 

  69. Chemcraft. Version 1.7. 2013: http://www.chemcraftprog.com.

  70. Bally, T., Nature Chem., 2010, vol. 2, no. 3, p. 165.

    Article  CAS  Google Scholar 

Download references

Funding

The study was supported by the Russian Science Foundation (project no. 19-73-00090).

Author information

Authors and Affiliations

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

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

Authors
  1. V. I. Minkin
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. A. A. Starikova
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. M. G. Chegerev
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. A. G. Starikov
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to A. A. Starikova.

Ethics declarations

The authors declare that they have no conflicts of interest.

Additional information

The authors congratulate Academician I.L. Eremenko with a 70th birthday

Translated by Z. Svitanko

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Minkin, V.I., Starikova, A.A., Chegerev, M.G. et al. Computer Simulation of the Structure and Magnetic Properties of Cobalt Complexes with N-Substituted Pyridinophanes and Radical-Functionalized o-Benzoquinones. Russ J Coord Chem 46, 371–378 (2020). https://doi.org/10.1134/S1070328420060068

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1070328420060068

Keywords:

Search

Navigation