Skip to main content
SpringerLink
Log in

Exchange interaction of Mo with 3d and 4d metals in complexes with dithiooxamide: a theoretical modeling

  • Brief Communications
  • Published:
Russian Chemical Bulletin Aims and scope

Abstract

Quantum chemical calculations of the molecular and electronic structure of the complexes [(L)2M13+(L)M22+(L)2]5− (M13+ is the Mo ion in the oxidation state +3; M22+ is the 3d and 4d transition-metal (Fe, Ru, Rh, Pd) ion in the oxidation state +2; and L is the dithiooxamide ligand) were carried out to search for pairs of metals corresponding to the maximum value of the exchange coupling constant J. Molecular structure calculations of the complexes were performed in the B3LYP/LANL2DZ approximation while the J constants were obtained from B3LYP/TZV calculations. It was shown that replacement of 3d transition-metal ions in the oxidation state +2 by 4d transition-metal ions in the oxidation state +2 leads to higher J values. It was established that the J values change in parallel with the difference between the total spin density on the M13+ and M22+ metal ions in the complexes and in the isolated M13+ and M22+ ions.

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

References

  1. O. Kahn, J. Larionova, L. Ouahab, Chem. Comm., 1999, 11, 945; DOI: https://doi.org/10.1039/a900180h.

    Article  Google Scholar 

  2. J. Larionova, B. Mombelli, J. Sanchiz, O. Kahn, Inorg. Chem., 1998, 37, 679; DOI: https://doi.org/10.1021/ic970531x.

    Article  CAS  Google Scholar 

  3. J. Larionova, O. Kahn, J. Bartolome, R. Burriel, M. Castro, V. Ksenofontov, P. Guetlich, Chem. Mater., 1999, 11, 3400; DOI: https://doi.org/10.1021/cm991117t.

    Article  CAS  Google Scholar 

  4. J. Larionova, O. Kahn, S. Golhen, L. Ouahab, R. Clerac, Inorg. Chem., 1999, 38, 3621; DOI: https://doi.org/10.1021/ic981262t.

    Article  CAS  Google Scholar 

  5. J. Larionova, O. Kahn, S. Gohlen, L. Ouahab, R. Clerac, J. Am. Chem. Soc., 1999, 121, 3349; DOI: https://doi.org/10.1021/ja9832717.

    Article  CAS  Google Scholar 

  6. E. Ruiz, A. Rodriguez-Fortea, S. Alvarez, M. Verdaguer, Chem. — Eur. J., 2005, 11, 2135; DOI: https://doi.org/10.1002/chem.200400821.

  7. D. E. Freedman, D. M. Jenkins, J. R. Long, Chem. Comm., 2009, 32, 4829; DOI: https://doi.org/10.1039/b908736b.

    Article  Google Scholar 

  8. M. P. Shores, J. J. Sokol, J. R. Long, J. Am. Chem. Soc., 2002, 124, 2279; DOI: https://doi.org/10.1021/ja011645h.

    Article  CAS  Google Scholar 

  9. J. D. Rinehart, T. D. Harris, S. A. Kozimor, B. M. Bartlett, J. R. Long, Inorg. Chem., 2009, 48, 3382; DOI: https://doi.org/10.1021/ic801303w.

    Article  CAS  Google Scholar 

  10. C. Benelli, D. Gatteschi, Chem. Rev., 2002, 102, 2369; DOI: https://doi.org/10.1021/cr010303r.

    Article  CAS  Google Scholar 

  11. K. V. Bozhenko, D. V. Korchagin, A. N. Utenyshev, N. A. Sanina, S. M. Aldoshin, Sistemy upravleniya i informatsionnye tekhnologii [Control Systems and Information Technologies], 2010, 39, 292 (in Russian).

    Google Scholar 

  12. D. V. Korchagin, A. N. Utenyshev, K. V. Bozhenko, N. A. Sanina, S. M. Aldoshin, Russ. Chem. Bull., 2011, 60, 1040; DOI: https://doi.org/10.1007/s11172-011-0164-1.

    Article  CAS  Google Scholar 

  13. C. Desplanches, E. Ruiz, S. Alvarez, Eur. J. Inorg. Chem., 2003, 9, 1756; DOI: https://doi.org/10.1002/ejic.200200457.

    Article  Google Scholar 

  14. S. M. Aldoshin, K. V. Bozhenko, A. N. Utenyshev, Struct. Chem., 2017, 28, 965; DOI: https://doi.org/10.1007/s11224-016-0900-0.

    Article  CAS  Google Scholar 

  15. Licence to Use Agreement, Gaussian, Inc., 340 Quinnipiac Street, Build. 40, Wallingford, CT 06492.

  16. F. Neese, The ORCA program system. Wiley Interdisciplinary Reviews — Computational Molecular Science, 2012, 2, 73.

    Article  CAS  Google Scholar 

  17. L. Noodleman, J. Chem. Phys., 1981, 74, 5737; DOI: https://doi.org/10.1063/1.440939.

    Article  CAS  Google Scholar 

  18. A. P. Ginsberg, J. Am. Chem. Soc., 1980, 102, 111, DOI: https://doi.org/10.1021/ja00521a020.

    Article  CAS  Google Scholar 

  19. L. Noodleman, E. R. Davidson, Chem. Phys., 1986, 109, 131; DOI: https://doi.org/10.1016/0301-0104(86)80192-6.

    Article  Google Scholar 

  20. A. Bencini, D. Gatteschi, J. Am. Chem. Soc., 1986, 108, 5763; DOI: https://doi.org/10.1021/ja00279a017.

    Article  CAS  Google Scholar 

  21. T. Soda, Y. Kitagawa, T. Onishi, Y. Takano, Y. Shigeta, H. Nagao, Y. Yoshioka, K. Yamaguchi, Chem. Phys. Lett., 2000, 319, 223; DOI: https://doi.org/10.1016/S0009-2614(00)00166-4.

    Article  CAS  Google Scholar 

  22. K. Yamaguchi, Y. Takahara, T. Fueno, Appl. Quantum Chem., Proc. Nobel Laureate Symp., 1986, 155; DOI: https://doi.org/10.1007/978-94-009-4746-7-11.

  23. S. D. J. McKinnon, J. B. Gilroy, R. McDonald, B. O. Patrick, R. G. Hicks, J. Mater. Chem., 2011, 21, 1523; DOI: https://doi.org/10.1039/c0jm02560g.

    Article  CAS  Google Scholar 

  24. F. Pointillart, C. Train, F. Villain, P. Gredin, L.-M. Chamoreau, M. Gruselle, G. Aullon, S. Alvarez, M. Verdaguer, J. Am. Chem. Soc., 2007, 129, 1327; DOI: https://doi.org/10.1021/ja066817v.

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institute of Problems of Chemical Physics, Russian Academy of Sciences, 1 prosp. Akad. Semenova, 142432, Chernogolovka, Moscow Region, Russian Federation

    S. M. Aldoshin, K. V. Bozhenko & A. N. Utenyshev

  2. People’s Friendship University of Russia, 6 ul. Miklukho-Maklaya, 117198, Moscow, Russian Federation

    K. V. Bozhenko

Authors
  1. S. M. Aldoshin
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. K. V. Bozhenko
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. A. N. Utenyshev
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to K. V. Bozhenko.

Additional information

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 819–823, April, 2022.

The authors express their gratitude to the staff of the Supercomputer Centre at the Voronezh State University for kindly providing access to computational facilities.

This work was carried out within the framework of the State Assignment No. AAAA-A19-119092390079-8 to the Institute of Problems of Chemical Physics, Russian Academy of Sciences.

No human or animal subjects were used in this research.

The authors declare no competing interests.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Aldoshin, S.M., Bozhenko, K.V. & Utenyshev, A.N. Exchange interaction of Mo with 3d and 4d metals in complexes with dithiooxamide: a theoretical modeling. Russ Chem Bull 71, 819–823 (2022). https://doi.org/10.1007/s11172-022-3483-5

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11172-022-3483-5

Key words

Search

Navigation