Skip to main content
SpringerLink
Log in

Quantum-chemical study of structurization of water in the cavity of cucurbit[6]uryl

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

Structurization of water in the cavity of cucurbit[6]uryl was studied using the highly effective PRIRODA quantum-chemical program package, the PBE functional, and the TZ atomic basis. The structural and energy characteristics of the formation of small water clusters in the cavitand void were calculated. The maximum possible number of molecules in the void was found to be six.

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

Similar content being viewed by others

References

  1. P. Cintas, J. Incl. Phenom., 17, 205 (1994).

    Article  CAS  Google Scholar 

  2. W. L. Mock, Comprehensive Supramolecular Chemistry, F. Vögtle (ed.). Vol.2, Pergamon Press, Oxford (1996).

    Google Scholar 

  3. H.-J. Bushmann, L. Mutihac, and K. Jamsen, J. Incl. Phenom., 39, 1 (2001).

    Article  Google Scholar 

  4. K. M. Park, J. Heo, S.-G. Roh, et al., Mol. Cryst. Liq. Cryst., 327, 65 (1999).

    Article  CAS  Google Scholar 

  5. J. Heo, S.-J. Kim, S.-G. Roh, et al., ibid., 342, 29 (2000).

    Article  CAS  Google Scholar 

  6. O. A. Gerasko, D. G. Samsonenko, and V. P. Fedin, Usp. Khim., 71, 840 (2002).

    Google Scholar 

  7. A. Day, A. P. Arnold, R. J. Blanch, and B. Snushall, J. Org. Chem., 66, 8094 (2001).

    Article  CAS  Google Scholar 

  8. V. V. Bakovets, Zh. Fiz. Khim., 81, No. 10, 1 (2007).

    Google Scholar 

  9. K. S. Oh, J. Yoon, and K. S. Kim, J. Phys. Chem. B, 105, 9726 (2001).

    Article  CAS  Google Scholar 

  10. F. Pichierri, Chem. Phys. Lett., 390, 214 (2004).

    Article  CAS  Google Scholar 

  11. W. S. Jeon, K. Moon, S. H. Park, et al., J. Am. Chem. Soc., 127, 12984 (2005).

    Article  CAS  Google Scholar 

  12. F. Pichierri, Chem. Phys. Lett., 403, 252 (2005).

    Article  CAS  Google Scholar 

  13. F. Pichierri, J. Mol. Str. (Theochem), 390, 151 (2006).

    Article  Google Scholar 

  14. A. N. Maslii, T. N. Grishaeva, An. M. Kuznetsov, and V. V. Bakovets, J. Struct. Chem., 48, No. 3, 552–557 (2007).

    Article  CAS  Google Scholar 

  15. V. V. Bakovets, A. N. Masliy, and An. M. Kuznetsov, J. Phys. Chem. B, 112, 12010 (2008).

    Article  CAS  Google Scholar 

  16. D. N. Laikov, Chem. Phys. Lett., 281, 151 (1997).

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  18. D. N. Laikov, Chem. Phys. Lett., 416, 116 (2005).

    Article  CAS  Google Scholar 

  19. C. J. Tsai and K. D. Jordan, ibid., 213, 181 (1993).

    Article  CAS  Google Scholar 

  20. K. Laasonen, M. Parrinello, R. Car, et al., ibid., 207, 208.

  21. K. Kim, K. D. Jordan, and T. S. Zwier, J. Am. Chem. Soc., 116, 11568 (1994).

    Article  CAS  Google Scholar 

  22. C. Lee, H. Chen, and G. Fitzgerald, Chem. Phys. Lett., 98, 4472 (1994).

    Google Scholar 

  23. D. A. Estrin, L. Paglieri, G. Corongiu, and E. Clementi, J. Phys. Chem., 100, 8701 (1996).

    Article  CAS  Google Scholar 

  24. K. Liu, M. G. Brown, C. Carter, et al., Nature (London), 381, 501 (1996).

    Article  CAS  Google Scholar 

  25. J. Kim and K. S. Kim, J. Chem. Phys., 109, 5886 (1998).

    Article  CAS  Google Scholar 

  26. E. S. Kryachko, Chem. Phys. Lett., 314, 353 (1999).

    Article  CAS  Google Scholar 

  27. H. M. Lee, S. B. Suh, J. Y. Lee, et al., J. Chem. Phys., 112, 9759 (2000).

    Article  CAS  Google Scholar 

  28. S. S. Xantheas, C. J. Burnham, and R. J. Harrison, ibid., 116, 1493 (2002).

    Article  CAS  Google Scholar 

  29. J. T. Su, X. Xu, W. A. Goddard III, J. Phys. Chem. A, 108, 10518 (2004).

    Article  CAS  Google Scholar 

  30. K. Liu, M. G. Brown, and R. J. Saykally, ibid., 101, 8995 (1997).

    Article  CAS  Google Scholar 

  31. M. E. Fajardo and S. Tam, J. Chem. Phys., 115, 6807 (2001).

    Article  CAS  Google Scholar 

  32. K. Nakamoto, Infrared Spectra of Inorganic and Coordination Compounds, Wiley, New York (1970).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Kazan State Technological University, Kazan, Russia

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

  2. Siberian Division, A. V. Nikolaev Institute of Inorganic Chemistry, Novosibirsk, Russia

    V. V. Bakovets

Authors
  1. A. N. Maslii
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. T. N. Grishaeva
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. An. M. Kuznetsov
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. V. V. Bakovets
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to A. N. Maslii.

Additional information

Original Russian Text Copyright © 2009 by A. N. Maslii, T. N. Grishaeva, An. M. Kuznetsov, and V. V. Bakovets

__________

Translated from Zhurnal Strukturnoi Khimii, Vol. 50, No. 3, pp. 413–418, May–June, 2009.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Maslii, A.N., Grishaeva, T.N., Kuznetsov, A.M. et al. Quantum-chemical study of structurization of water in the cavity of cucurbit[6]uryl. J Struct Chem 50, 391–396 (2009). https://doi.org/10.1007/s10947-009-0059-2

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10947-009-0059-2

Keywords

Search

Navigation