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Inclusion compounds based on nickel(II) dimethylglyoxymate and cucurbit[8]uril: A quantum chemical prediction of the structure and thermodynamic parameters of formation

  • Structure and Properties of Coordination Compounds
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Abstract

Within density functional theory the structure of an inclusion compound based on Ni(II) dimethylglyoxymate and the macrocyclic cucurbit[8]uril nanocavitand is investigated and the thermodynamic parameters of its formation are estimated. Based on the results obtained a prediction is made about the principal possibility of the synthesis of this inclusion compound.

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References

  1. S.-Y. Kim, I.-S. Jung, E. Lee, et al., Angew. Chem., Int. Ed., 40, No. 11, 2119 (2001).

    Article  CAS  Google Scholar 

  2. T. V. Mitkina, D. Yu. Naumov, O. A. Gerasko, et al., Izv. Akad. Nauk, Ser. Khim., 11, 2414 (2004).

    Google Scholar 

  3. N. J. Wheate, A. I. Day, R. J. Blanch, et al., Chem. Commun., 1424 (2004).

    Google Scholar 

  4. T. V. Mitkina, M. N. Sokolov, D. Y. Naumov, et al., Inorg. Chem., 45, No. 17, 6950 (2006).

    Article  CAS  Google Scholar 

  5. M. S. Bali, D. P. Buck, A. J. Coe, et al., J. Chem. Soc., Dalton Trans., 5337 (2006).

    Google Scholar 

  6. N. J. Wheate, D. P. Buck, A. I. Day, et al., J. Chem. Soc., Dalton Trans., 451 (2006).

    Google Scholar 

  7. A. A. Tripolskaya, E. A. Mainicheva, O. A. Gerasko, et al., J. Struct. Chem., 48, No. 3, 547 (2007).

    Article  CAS  Google Scholar 

  8. A. A. Tripolskaya, O. A. Gerasko, D. Yu. Naumov, et al., J. Struct. Chem., 48, No. 5, 949 (2007).

    Article  CAS  Google Scholar 

  9. T. V. Mitkina, N. F. Zakharchuk, D. Y. Naumov, et al., Inorg. Chem., 47, No. 15, 6748 (2008).

    Article  CAS  Google Scholar 

  10. S. L. Hart, R. I. Haines, A. Decken, et al., Inorg. Chim. Acta, 362, 4145 (2009).

    Article  CAS  Google Scholar 

  11. T. V. Mitkina, E. A. Kovalenko, O. A. Gerasko, et al., Izv. Akad. Nauk, Ser. Khim., 11, 2019 (2010).

    Google Scholar 

  12. E. A. Kovalenko, T. V. Mitkina, O. A. Gerasko, et al., Koord. Khim., 37, No. 2, 1 (2011).

    Article  Google Scholar 

  13. V. A. Nadolinnyi, A. S. Berezin, V. V. Bakovets, et al., J. Struct. Chem., 54, Suppl. 1, 86 (2013).

    Article  Google Scholar 

  14. K. Kim, Y. J. Jeon, S.-Y. Kim, et al., PCT Int. Appl., Postech Foundation, S. Korea, 42 (2002).

    Google Scholar 

  15. N. J. Wheate, A. I. Day, R. J. Blanch, et al., PCT Int. Appl., Unisearch Ltd., Australia, 63 (2005).

    Google Scholar 

  16. F. R. Hartley, Supported Metal Complexes, a New Generation of Catalysts, Reidel, Dordrecht (1985).

    Book  Google Scholar 

  17. T. N. Rostovshchikova, V. V. Smirnov, V. M. Kozhevin, et al., Appl. Catal., A, 296, 70 (2005).

    Article  CAS  Google Scholar 

  18. V. Sunny, D. S. Kumar, Y. Yoshida, et al, Carbon, 48, No. 5, 1643 (2010).

    Article  CAS  Google Scholar 

  19. V. V. Bakovets, V. A. Nadolinnyi, S. B. Erenburg, A. M. Kuznetsov, and I. P. Dolgovesova, Zh. Neorg. Khim., 55, No. 12, 2011 (2010).

    Google Scholar 

  20. A. N. Masliy, T. N. Grishaeva, A. M. Kuznetsov, and V. V. Bakovets, J. Struct. Chem., 48, No. 3, 552 (2007).

    Article  Google Scholar 

  21. V. V. Bakovets, A. N. Masliy, and A. M. Kuznetsov, J. Phys. Chem. B, 112, No. 38, 12010 (2008).

    Article  CAS  Google Scholar 

  22. A. N. Masliy, T. N. Grishaeva, A. M. Kuznetsov, and V. V. Bakovets, J. Struct. Chem., 50, No. 3, 391 (2009).

    Article  Google Scholar 

  23. T. N. Grishaeva, A. N. Masliy, V. V. Bakovets, and A. M. Kuznetsov, Vestn. Kazan. Tekhnol. Univ., No. 12, 394 (2010).

    Google Scholar 

  24. T. N. Grishaeva, A. N. Masliy, V. V. Bakovets, and A. M. Kuznetsov, Vestn. Kazan. Tekhnol. Univ., No. 6, 7 (2011).

    Google Scholar 

  25. T. N. Grishaeva, A. N. Masliy, V. V. Bakovets, and A. M. Kuznetsov, Zh. Neorg. Khim., 55, No. 10, 1689 (2010).

    Google Scholar 

  26. D. N. Laikov, Chem. Phys. Lett., 281, Nos. 1-3, 151 (1997).

    Article  CAS  Google Scholar 

  27. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).

    Article  CAS  Google Scholar 

  28. D. N. Laikov, Chem. Phys. Lett., 416, Nos. 1-3, 116 (2005).

    Article  CAS  Google Scholar 

  29. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, Revision C.01, Gaussian, Inc., Wallingford CT (2004).

    Google Scholar 

  30. M. T. Cancès, B. Mennucci, and J. Tomasi, J. Chem. Phys., 107, 3032 (1997).

    Article  Google Scholar 

  31. M. Cossi, V. Barone, B. Mennucci, and J. Tomasi, Chem. Phys. Lett., 286, 253 (1998).

    Article  CAS  Google Scholar 

  32. B. Mennucci and J. Tomasi, J. Chem. Phys., 106, 5151 (1997).

    Article  CAS  Google Scholar 

  33. A. D. Becke, J. Chem. Phys., 98, 5648 (1993).

    Article  CAS  Google Scholar 

  34. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).

    Article  CAS  Google Scholar 

  35. L. E. Codycki and R. E. Rundle, Acta Crystallogr., 6, 487 (1953).

    Article  Google Scholar 

  36. D. G. Samsonenko, A. V. Virovets, J. Lipowski, et al., J. Struct. Chem., 43, No. 4, 664 (2002).

    Article  CAS  Google Scholar 

  37. A. Day, A. P. Arnold, R. J. Blanch, et al., J. Org. Chem., 66, 8094 (2001).

    Article  CAS  Google Scholar 

  38. J. Lagona, P. Mukhopadhyay, S. Chakrabarti, et al., Angew. Chem., Int. Ed., 44, 4844 (2005).

    Article  CAS  Google Scholar 

  39. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water, Clarendon Press, Oxford (1969).

    Google Scholar 

  40. M. D. Liptak and G. C. Shields, Int. J. Quant. Chem., 85, 727 (2001).

    Article  CAS  Google Scholar 

  41. C. P. Kelly, C. J. Cramer, and D. G. Truhlar, J. Chem. Theory Comput., 1, 1133 (2005).

    Article  CAS  Google Scholar 

  42. C. P. Kelly, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. B, 110, 16066 (2006).

    Article  CAS  Google Scholar 

  43. S. Cabani, P. Gianni, V. Mollica, et al., J. Solution Chem., 10, 563 (1981).

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Kazan National Research Technological University, Kazan, Russia

    T. N. Grishaeva, A. N. Maslii & A. M. Kuznetsov

  2. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    V. V. Bakovets

Authors
  1. T. N. Grishaeva
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  2. A. N. Maslii
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  3. V. V. Bakovets
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  4. A. M. Kuznetsov
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Corresponding author

Correspondence to T. N. Grishaeva.

Additional information

Original Russian Text © 2015 T. N. Grishaeva, A. N. Maslii, V. V. Bakovets, A. M. Kuznetsov.

Translated from Zhurnal Strukturnoi Khimii, Vol. 56, No. 8, pp. 1513-1521, December, 2015.

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Grishaeva, T.N., Maslii, A.N., Bakovets, V.V. et al. Inclusion compounds based on nickel(II) dimethylglyoxymate and cucurbit[8]uril: A quantum chemical prediction of the structure and thermodynamic parameters of formation. J Struct Chem 56, 1449–1457 (2015). https://doi.org/10.1134/S0022476615080016

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  • DOI: https://doi.org/10.1134/S0022476615080016

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