Skip to main content
SpringerLink
Log in

Molecular structures of (575)macrotricyclic 3d-metal chelates in M(II)–N-methylthiocarbohydrazide–hexanedione-2,5 according to density functional theory calculations

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

Abstract

The geometric parameters of the molecular structures and thermodynamic parameters of macrotricyclic M(II) (M = Mn, Fe, Co, Ni, Cu, Zn) complexes with an MN2S2 chelate core formed by the template reactions of the M(II) with N-methylthiocarbohydrazide H3C–HN–HN–C(=S)–NH–NH2 and hexanedione- 2,5 H3C–C(=O)–CH2–CH2–C(=O)–CH3 have been calculated by the DFT method with the Gaussian09 program package. The bond lengths, bond angles, and some nonbonded angles in these complexes have been determined. In all the complexes, the M(II) central ion is pseudotetrahedrally coordinated by the donor atoms of an inner-sphere tetradentate ligand; the (N2S2) group of the donor atoms is not planar. The additional seven-membered chelate rings show significant deviations from coplanarity (>60°). The noncoplanatiry of the five-membered rings is less pronounced.

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. O. V. Mikhailov and D. V. Chachkov, Russ. J. Inorg. Chem. 59, 101 (2014).

    Article  CAS  Google Scholar 

  2. O. V. Mikhailov, M. A. Kazymova, and D. V. Chachkov, Russ. J. Inorg. Chem. 58, 1518 (2013).

    Article  CAS  Google Scholar 

  3. D. V. Chachkov and O. V. Mikhailov, Russ. J. Inorg. Chem. 59, 1472 (2014).

    Article  Google Scholar 

  4. O. V. Mikhailov and D. V. Chachkov, Russ. J. Inorg. Chem. 60, 187 (2015).

    Article  CAS  Google Scholar 

  5. D. V. Chachkov and O. V. Mikhailov, Russ. J. Inorg. Chem. 58, 548 (2013).

    Article  CAS  Google Scholar 

  6. O. V. Mikhailov and D. V. Chachkov, Russ. J. Inorg. Chem. 57, 1570 (2012).

    Article  CAS  Google Scholar 

  7. O. V. Mikhailov and D. V. Chachkov, Russ. J. Inorg. Chem. 60, 1253 (2015).

    Article  CAS  Google Scholar 

  8. C. J. Jones and J. A. McCleverly, J. Chem. Soc. A, No. 17, 2819 (1970).

    Google Scholar 

  9. V. B. Arion, Candidate’s Dissertation in Chemistry (Kiev, 1985).

    Google Scholar 

  10. A. Schaefer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).

    Article  CAS  Google Scholar 

  11. A. Schaefer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).

    Article  CAS  Google Scholar 

  12. W.-M. Hoe, A. Cohen, and N. C. Handy, Chem. Phys. Lett. 341, 319 (2001).

    Article  CAS  Google Scholar 

  13. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).

    Article  CAS  Google Scholar 

  14. H. Paulsen, L. Duelund, H. Winkler, et al., Inorg. Chem. 40, 2201 (2001).

    Article  CAS  Google Scholar 

  15. M. Swart, A. R. Groenhof, A. W. Ehlers, and K. Lammertsma, J. Phys. Chem. A 108, 5479 (2004).

    Article  CAS  Google Scholar 

  16. M. Swart, A. W. Ehlers, and K. Lammertsma, Mol. Phys. 102, 2467 (2004).

    Article  CAS  Google Scholar 

  17. M. Swart, Inorg. Chim. Acta 360, 179 (2007).

    Article  CAS  Google Scholar 

  18. M. J. Frisch, et al., Gaussian 09, Revision A.01, Gaussian, Inc., Wallingford CT, 2009.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Kazan National Research Technological University, Kazan, Tatarstan, 420015, Russia

    O. V. Mikhailov & D. V. Chachkov

  2. Joint Supercomputer Center, Kazan Branch, Russian Academy of Sciences, Branch of Federal Scientific Center “Research Institute for System Studies of the RAS,”, Kazan, Tatarstan, 420111, Russia

    O. V. Mikhailov

Authors
  1. O. V. Mikhailov
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. D. V. Chachkov
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to O. V. Mikhailov.

Additional information

Original Russian Text © O.V. Mikhailov, D.V. Chachkov, 2017, published in Zhurnal Neorganicheskoi Khimii, 2017, Vol. 62, No. 10, pp. 1374–1379.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Mikhailov, O.V., Chachkov, D.V. Molecular structures of (575)macrotricyclic 3d-metal chelates in M(II)–N-methylthiocarbohydrazide–hexanedione-2,5 according to density functional theory calculations. Russ. J. Inorg. Chem. 62, 1366–1370 (2017). https://doi.org/10.1134/S0036023617100138

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S0036023617100138

Search

Navigation