Skip to main content
SpringerLink
Log in

Dimethyl ether in nanotubes: Structural variations and conformational preferences

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

Abstract

DFT quantum chemical calculations with the Perdew–Burke–Ernzerhof (PBE) hybrid functional and triple-zeta (3ζ) basis set showed that the molecule of dimethyl ether encapsulated in model single-walled carbon nanotubes notably changes its structural and conformational parameters: the C–O bonds shorten, the COC bond angle increases, and new stable conformers nonexistent for the free ether appear. Decrease of the nanotube diameter is accompanied by increase of its force field effect on the encapsulated molecule.

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. Adisa, O.O., Cox, B.J., and Hill, J.M., Micro Nano Lett., 2010, vol. 5, p. 291.

    Article  CAS  Google Scholar 

  2. Liang, W.Z., Yang, J., and Sun, J., Appl. Phys. Lett., 2005, vol. 86, no. 223113.

    Article  Google Scholar 

  3. Jiang, H., Nieminen, R.M., and Kauppinen, E.I., Chem. Phys. Chem., 2014, vol. 15, p. 1660.

    Google Scholar 

  4. Lee, J., Park, T., Lee, J., and Yi, W., J. Nanosci. Nanotechnol., 2013, vol. 13, p. 7430.

    Article  CAS  Google Scholar 

  5. Kamiya, K. and Okada, S., Phys. Rev. B, 2011, vol. 83, no. 155444.

    Article  Google Scholar 

  6. Zhang, Z.S., Kang, Y., Liang, L.J., Liu, Y.C., Wu, T., and Wang, O., Biomaterials, 2014, vol. 35, p. 1771.

    Article  CAS  Google Scholar 

  7. Britz, D.A. and Khlobystov, A.N., Chem. Soc. Rev., 2006, vol. 35, p. 637.

    Article  CAS  Google Scholar 

  8. Manzetti, S., Adv. Manuf., 2013, vol. 1, p. 198.

    Article  Google Scholar 

  9. Zhang, F., Pan, X., Hu, Y., Yu, L., Chen, X., Jiang, P., Zhang, H., Deng, S., Zhang, J., Bolin, T.B., Zhang, S., Huang, Y., and Bao, X., Proc. Natl. Acad. Sci. U. S. A., 2013, vol. 110, p. 14861.

    Article  CAS  Google Scholar 

  10. Ramachandran, C.N., Fazio, D.D., Sathyamurthy, N., and Aquilanti, V., Chem. Phys. Lett., 2009, vol. 473, p. 146.

    Article  CAS  Google Scholar 

  11. Kuznetsov, V.V., Russ. J. Org. Chem., 2013, vol. 49, p. 313.

    Article  CAS  Google Scholar 

  12. Kuznetsov, V.V., Russ. J. Org. Chem., 2013, vol. 49, p. 1231.

    Article  CAS  Google Scholar 

  13. Kuznetsov, V.V., Russ. J. Gen. Chem., 2013, vol. 83, p. 2334.

    Article  CAS  Google Scholar 

  14. Kuznetsov, V.V., Russ. J. Gen. Chem., 2013, vol. 83, p. 1165.

    Article  CAS  Google Scholar 

  15. Kuznetsov, V.V., Russ. J. Org. Chem., 2014, vol. 50, p. 1534.

    Article  CAS  Google Scholar 

  16. Kuznetsov, V.V., Russ. J. Gen. Chem., 2013, vol. 83, p. 1623.

    Article  CAS  Google Scholar 

  17. Kuznetsov, V.V., Russ. J. Gen. Chem., 2013, vol. 83, p. 1455.

    Article  CAS  Google Scholar 

  18. Kuznetsov, V.V., Russ. J. Gen. Chem., 2016, vol. 86, p. 2000.

    Article  CAS  Google Scholar 

  19. Kruglyak, Yu.A., Visn. Odes’k. Derzh. Ekol. Univ., 2013, no. 15, p. 202.

    Google Scholar 

  20. Internal Rotation in Molecules, Orville-Thomas, W.J., Ed., London: Wiley, 1974. Translated under the title Vnutrennee vrashchenie molekul, Moscow: Mir, 1977, pp. 165,306.

  21. HyperChem 8.0. http://www.hyper.com

  22. Laikov, D.N. and Ustynyuk, Yu.A., Russ. Chem. Bull., Int. Ed., 2005, vol. 54, p. 820.

    Article  CAS  Google Scholar 

  23. Kimura, K. and Kubo, M., J. Chem. Phys., 1959, vol. 30, p. 151.

    Article  CAS  Google Scholar 

  24. Blukis, U., Kasai, P.H., and Myers, R.J., J. Chem. Phys., 1963, vol. 38, p. 2753.

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Ufa State Aviation Technical University, ul. K. Marksa 12, Ufa, 450008, Bashkortostan, Russia

    V. V. Kuznetsov

  2. Ufa State Petroleum Technological University, ul. Kosmonavtov 1, Ufa, 450062, Bashkortostan, Russia

    V. V. Kuznetsov

Authors
  1. V. V. Kuznetsov
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to V. V. Kuznetsov.

Additional information

Original Russian Text © V.V. Kuznetsov, 2016, published in Zhurnal Organicheskoi Khimii, 2016, Vol. 52, No. 12, pp. 1842–1847.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Kuznetsov, V.V. Dimethyl ether in nanotubes: Structural variations and conformational preferences. Russ J Org Chem 52, 1835–1841 (2016). https://doi.org/10.1134/S1070428016120216

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S1070428016120216

Search

Navigation