Skip to main content
SpringerLink
Log in

A quantum chemical study of aluminum–carbon bonds in three-coordinate aluminum compounds

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

Abstract

The spatial and electronic structures of three-coordinate aluminum molecules with Al–C bonds are calculated using the GAMESS-Firefly program package at DFT and HF levels of theory. By NBO and AIM methods the main characteristics of Al–C bonds in these molecules are determined. It is shown that by their topological characteristics the Al–C bonds can be characterized as weakened intermediate bonds close to the bonds between closed shell atoms.

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. K. Zigler, Angew. Chem., 68, 721–741 (1956).

    Article  Google Scholar 

  2. K. Zigler, Khim. Nauka Prom-st., 2, No. 1, 19–89 (1957).

    Google Scholar 

  3. K. Zigler, Uspekhi Khimii, 26, 1187–1253 (1957).

    Google Scholar 

  4. N. N. Korneev, Chemistry and Technology of Organoaluminum Compounds [in Russian], Khimiya, Moscow (1979).

    Google Scholar 

  5. G. A. Tolstikov and V. P. Yuriev, Organoaluminum Synthesis [in Russian], Nauka, Moscow (1979).

    Google Scholar 

  6. V. N. Bochkarev, A. I. Belokon`, and N. N. Khromykh, Proc. of the 3rd All-Union Conf. on Metal-Organic Chemistry [in Russian], Institute of Chemistry, Bashkir Branch, USSR Academy of Sciences, Ufa (1985), P. 1., pp. 48–51.

    Google Scholar 

  7. A. Almenningtn, S. Halvorsen, and A. Haaland, Acta Chem. Scand., 25, 1937–1945 (1971).

    Article  Google Scholar 

  8. D. A. Drew and A. Haaland, Acta Chem. Scand., 27, 3735–3745 (1973).

    Article  CAS  Google Scholar 

  9. K. Brendhaugen, A. Haaland, and D. P. Novak, Acta Chem. Scand., A28, 45–47 (1974).

    Article  Google Scholar 

  10. J. D. Fisher, P. H. M. Budzelaar, P. J. Shapiro, R. J. Staples, G. P. A. Yap, and A. L. Rheingold, Organometallics, 16. 871–877 (1997).

    Article  CAS  Google Scholar 

  11. A. F. M. M. Rahman, K. F. Siddiqui, and J. P. Oliver, Organometallics, 1, 881–886 (1982).

    Article  CAS  Google Scholar 

  12. M. Woski and N. W. Mitzel, Z. Naturforsch., B. J. Chem. Sci., 59, 269–277 (2004).

    CAS  Google Scholar 

  13. L. Wang and L. Yang, Acta Crystallogr., Sect. E: Struct. Rep. Online, 70 (2014); doi:10.1107/S1600536814020492.

    Google Scholar 

  14. J. Niesmann, U. Klingebiel, C. Ropken, M. Noltemeyer, and R. Herbst-Irmer, Main Group Chem., 2, 297–302 (1998).

    Article  CAS  Google Scholar 

  15. M. Layh and W. Uhl, Polyhedron, 9, 277–281 (1990).

    Article  CAS  Google Scholar 

  16. K. C. Williams and T. L. Brown, J. Am. Chem. Soc., 88, 5460–5465 (1966).

    Article  CAS  Google Scholar 

  17. C. H. Henrickson and D. P. Eyman, Inorg. Chem., 6, 1461–1465 (1967).

    Article  CAS  Google Scholar 

  18. E. Yu. Pankrat`ev, T. V. Tyumkina, S. L. Khursan, L. V. Parfenova, L. M. Khalilov, and U. M. Dzhemilev, Vestn. Bashkir. Univ., 13, 3(1), 802 (2008).

    Google Scholar 

  19. R. R. Muslukhov, L. M. Khalilov, U. M. Dzhemilev, et al., Izv. AN, ser. Khim., 12 (1997).

    Google Scholar 

  20. I. V. Vakulin, A. E. Zagidullina, R. F. Talipov, and O. S. Vostrikova, J. Struct. Chem., 47, No. 6, 1170–1176 (2006).

    Article  CAS  Google Scholar 

  21. I. V. Vakulin, A. E. Zagidullina, R. F. Talipov, and O. S. Vostrikova, Vestn. Bashkir. Univ., 47, No. 3, 37–39 (2006).

    Google Scholar 

  22. A. E. Zagidullina, Proc. of the Intern. Workshop for Students, Post-Graduates, and Young Scientists “Fundamental Mathematics and Its Applications in Natural Sciences” [in Russian], V 3. Khimiya, p. 31-44.

  23. A. A. Granovsky, GAMESS Firefly version 7.1.G.; http://classic.chem.msu.su/gran/firefly/index.html.

  24. P. L. A. Popelier, Comput. Phys. Commun., 93, 212–223 (1996)

    Article  CAS  Google Scholar 

  25. P. L. A. Popelier, MORPHY 98: A Topological Analysis Program, UMIST, England, EU (1998).

    Google Scholar 

  26. A. Todd Keith, AIMAll (Version 12.11.09), TK Gristmill Software, Overland Park KS, USA (2012).

    Google Scholar 

  27. Computational Chemistry Comparision and Benchmark Data Base, Release 15a, April 2010, NIST Standart Reference Database 101.

  28. A. Haaland, Stereochemical Application of Gas-phase Electron Difraction, I. Hargittai and M. Hargittai (eds.), VCH Publishers Inc., N.Y., 2, 325–383 (1988).

    Google Scholar 

  29. Cambridge Structural Database, release 2014, version 5.36.

  30. Mogul v 1.7 CSD System Molecular Geometry Library. The Cambridge Crystallographic Data Centre (2014).

  31. N. V. Alekseev, J. Struct. Chem., 54, No. 3, 484–491 (2013)

    Article  CAS  Google Scholar 

  32. N. V. Alekseev, J. Struct. Chem., 56, No. 6, 1043–1050 (2015).

    Article  CAS  Google Scholar 

  33. R. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, New York (1990).

    Google Scholar 

  34. E. Espinosa, E. Molins, and C. Lecomte, Chem. Phys. Lett., 285, 170–173 (1998).

    Article  CAS  Google Scholar 

  35. M. A. Spackman, Chem. Phys. Lett., 301, 425–429 (1999).

    Article  CAS  Google Scholar 

  36. I. Alkorta, I. Rozas, and J. Elguero, Struct. Chem., 9, 243–247 (1998).

    Article  CAS  Google Scholar 

  37. E. Espinosa, I. Alkorta, J. Elguero, and E. Molins, J. Chem. Phys., 117, 5529–5532 (2002).

    Article  CAS  Google Scholar 

  38. K. Zborowskil, I. Alkorta, and J. Elguero, Pol. J. Chem., 81, 621–629 (2007).

    Google Scholar 

  39. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold, NBO 5.G.; http://www.chem.wisc.edu/~nbo5 (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2004)).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. State Research Institute for Chemistry and Technology of Organoelement Compounds, Moscow, Russia

    N. V. Alekseev

Authors
  1. N. V. Alekseev
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to N. V. Alekseev.

Additional information

Translated from Zhurnal Strukturnoi Khimii, Vol. 58, No. 3, pp. 460-468, March-April, 2017.

Original Russian Text © 2017 N. V. Alekseev.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Alekseev, N.V. A quantum chemical study of aluminum–carbon bonds in three-coordinate aluminum compounds. J Struct Chem 58, 433–440 (2017). https://doi.org/10.1134/S0022476617030027

Download citation

  • Received:

  • Revised:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S0022476617030027

Keywords

Search

Navigation