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Quantum chemical calculation of the molecular structures of (666)macrotricyclic chelates of 3D elements in the M(II)-propanedithioamide-formaldehyde systems by the density functional theory method

  • Theoretical Inorganic Chemistry
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Abstract

The nonhybrid OPBE/TZVP density functional theory (DFT) method and the Gaussian09 program package were used to calculate the thermodynamic and geometric parameters of asymmetric macrocyclic M(II) complexes with three six-membered metal rings and (NNNN)-coordination of the donor sites of the ligand. The complexes are formed upon self-assembly (template synthesis) of hexacyanoferrates(II) of the corresponding M(II), propanedithioamide H2N-C(=S)-CH2-C(=S)-NH2, and formaldehyde H2C(=O) in gelatin-immobilized matrix implants. Note that complexes of this type are formed only for M = Ni, Cu, and Zn, while for M = Mn, Co, and Fe, these compounds are unstable. Bond lengths and bond and torsion angles are presented. In each of these complexes, both the MN4 chelate units and the N4 units and all sixmembered metal rings were found to be non-coplanar.

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References

  1. D. V. Chachkov and O. V. Mikhailov, Russ. J. Inorg. Chem. 54, 1952 (2009).

    Article  Google Scholar 

  2. O. V. Mikhailov, Inorg. Chim. Acta 394, 664 (2013).

    Article  CAS  Google Scholar 

  3. O. V. Mikhailov, M. A. Kazymova, T. A. Shumilova, et al., Trans. Metal Chem. 28, 592 (2003).

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  5. D. V. Chachkov and O. V. Mikhailov, Russ. J. Inorg. Chem. 58, 1073 (2013).

    Article  CAS  Google Scholar 

  6. D. V. Chachkov and O. V. Mikhailov, Russ. J. Inorg. Chem. 58, 1203 (2013).

    Article  CAS  Google Scholar 

  7. D. V. Chachkov and O. V. Mikhailov, Russ. J. Inorg. Chem. 58, 1315 (2013).

    Article  CAS  Google Scholar 

  8. O. V. Mikhailov, D. V. Chachkov, and O. N. Grigorieva, Inorg. Chim. Acta 408, 199 (2013).

    Article  CAS  Google Scholar 

  9. O. V. Mikhailov and D. V. Chachkov, Inorg. Chim. Acta 408, 246 (2013).

    Article  CAS  Google Scholar 

  10. O. V. Mikhailov, D. V. Chachkov, and O. N. Grigorieva, Central Eur. J. Chem. 11, 1822 (2013).

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Google Scholar 

  20. J. Tomasi, B. Mennucci, and E. Cancès, J. Mol. Struct. (Theochem) 211, 464 (1999).

    Google Scholar 

  21. D. V. Chachkov and O. V. Mikhailov, Russ. J. Inorg. Chem. 56, 223 (2011).

    Article  CAS  Google Scholar 

  22. D. V. Chachkov, O. V. Mikhailov, and M. N. Astaf’ev, Zh. Strukt. Khim. 50, 645 (2009).

    Google Scholar 

  23. O. V. Mikhailov and D. V. Chachkov, Russ. J. Gen. Chem. 83, 1123 (2013).

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Kazan National Research Technological University, ul. Marksa 68, Kazan, 420015, Russia

    O. V. Mikhailov & D. V. Chachkov

  2. Joint Supercomputer Center, Kazan Branch, Russian Academy of Sciences, ul. Lobachevskogo 2/31, Kazan, Tatarstan, 420111, Russia

    O. V. Mikhailov & D. V. Chachkov

Authors
  1. O. V. Mikhailov
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  2. D. V. Chachkov
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Correspondence to O. V. Mikhailov.

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Original Russian Text © O.V. Mikhailov, D.V. Chachkov, 2014, published in Zhurnal Neorganicheskoi Khimii, 2014, Vol. 59, No. 11, pp. 1527–1533.

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Mikhailov, O.V., Chachkov, D.V. Quantum chemical calculation of the molecular structures of (666)macrotricyclic chelates of 3D elements in the M(II)-propanedithioamide-formaldehyde systems by the density functional theory method. Russ. J. Inorg. Chem. 59, 1283–1289 (2014). https://doi.org/10.1134/S003602361411014X

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  • DOI: https://doi.org/10.1134/S003602361411014X

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