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Stabilization of unusual metal oxidation state +4 in the iron, cobalt, nickel, and copper complexes with trans-di[benzo]porphyrazine and two fluoride anions: a DFT quantum chemical analysis

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Abstract

Molecular structure calculations of heteroligand (6666)macrotetracyclic metal (MIV) chelates (M = Fe, Co, Ni, Cu) with trans-di[benzo]porphyrazine as the (N,N,N,N)-donor ligand and two F− anions were carried out at the OPBE/TZVP level of density functional theory. The key bond lengths, bond angles, and non-bond angles in the complexes were determined and corresponding standard enthalpies, entropies, and Gibbs energies of formation were calculated. All complexes have slightly distorted tetrahedral structures. The complex-forming agent MIV lies in the plane formed by the donor nitrogen atoms. The metal—nitrogen bonds are usually pair-wise equal. The six-membered metal chelate rings in the complexes are identical to one another from the standpoint of both the sum and set of the bond angles.

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References

  1. K. Kasuda, M. Tsutsui, Coord. Chem. Rev., 1980, 32, 67.

    Article  Google Scholar 

  2. A. L. Thomas, Phthalocyanines. Research and Applications, CRC Press, Boston, 1990.

    Google Scholar 

  3. W. Sliva, B. Mianovska, Transit. Met. Chem., 2000, 25, 491.

    Article  Google Scholar 

  4. G. M. Mamardashvili, N. Z. Mamardashvili, O. I. Koifman, Russ. Chem. Rev., 2008, 77, 59.

    Article  CAS  Google Scholar 

  5. T. N. Lomova, Aksial'no koordinirovannye metalloporfiriny v nauke i praktike [Axially Coordinate Metalloporphyrins in Scicence and Practice], URSS-KRASAND, Moscow, 2018, 700 pp. (in Russian).

    Google Scholar 

  6. K. Okada, A. Sumida, R. Inagaki, M. Inamo, Inorg. Chim. Acta, 2012, 392, 473.

    Article  CAS  Google Scholar 

  7. C. Colomban, E. V. Kudric, P. Afanasiev, A. B. Sorokin, J.Am. Chem. Soc, 2014, 136, 11321.

    Article  CAS  Google Scholar 

  8. J. W. Buchler, K. Rohbock, Inorg. Nucl. Chem. Lett., 1972, 8, 1073.

    Article  CAS  Google Scholar 

  9. R. Guilard, P. Richard, M. El Borai, E. Laviron, J. Chem. Soc, Chem. Commun., 1980, 516.

    Google Scholar 

  10. C. Lecomte, J. Protas, P. Richard, J.-M. Barbe, R. Guilard, J. Chem. Soc, Dalton Trans., 1982, 247.

    Google Scholar 

  11. D. V. Chachkov, O. V. Mikhailov, Russ. J. Inorg. Chem., 2013, 58, 174.

    Article  Google Scholar 

  12. D. V. Chachkov, O. V. Mikhailov, Macroheterocycles, 2009, 2, 271.

    Article  CAS  Google Scholar 

  13. D. V. Chachkov, O. V. Mikhailov, Russ. J. Inorg. Chem., 2015, 60, 1117.

    Article  CAS  Google Scholar 

  14. O. V. Mikhailov, D. V. Chachkov, Russ. J. Inorg. Chem., 2015, 60, 1354.

    Article  CAS  Google Scholar 

  15. O. V. Mikhailov, D. V. Chachkov, Macroheterocycles, 2016, 9, 268.

    Article  CAS  Google Scholar 

  16. A. Schaefer, H. Horn, R. Ahlrichs, J. Chem. Phys., 1992, 97, 2571.

    Article  CAS  Google Scholar 

  17. A. Schaefer, C. Huber, R. Ahlrichs, J. Chem. Phys., 1994, 100, 5829.

    Article  CAS  Google Scholar 

  18. W.-M. Hoe, A. Cohen, N. C. Handy, Chem. Phys. Left., 2001, 341, 319.

    Article  CAS  Google Scholar 

  19. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Left., 1996, 77, 3865.

    Article  CAS  Google Scholar 

  20. H. Paulsen, L. Duelund, H. Winkler, H. Toftlund, A. X. Trautwein, Inorg. Chem., 2001, 40, 2201; DOI: 10.1021/ic000954q.

    Article  CAS  Google Scholar 

  21. M. Swart, A. R. Groenhof, A. W. Ehlers, K. Lammertsma, J. Phys. Chem. A., 2004, 108, 5479.

    Article  CAS  Google Scholar 

  22. M. Swart, A. W. Ehlers, K. Lammertsma, Mol. Phys., 2004, 102, 2467.

    Article  CAS  Google Scholar 

  23. M. Swart, Inorg. Chim. Acta, 2007, 360, 179.

    Article  CAS  Google Scholar 

  24. O. V. Mikhailov, Struct. Chem., 2018, 29, 777.

    Article  CAS  Google Scholar 

  25. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Kiene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakr-zewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Revision A.01, Gaussian, Inc., Wallingford CT, 2009.

    Google Scholar 

  26. J. W. Ochterski, Thermochemistry in Gaussian, Gaussian, Inc., Wallingford CT, 2000.

    Google Scholar 

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Authors and Affiliations

  1. Kazan National Research Technological University, 68 ul. Karla Marksa, 420015, Kazan, Russian Federation

    O. V. Mikhailov

  2. Kazan Department of Joint Supercomputer Center of the Russian Academy of Sciences - Branch of the Federal State Institution, “Scientific Research Institute for System Analysis of the Russian Academy of Sciences”, 2/31 ul. Lobachevskogo, 420111, Kazan, Russian Federation

    D. V. Chachkov

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  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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Based on the materials of the XXI Mendeleev Congress on General and Applied Chemistry (September 9-13, 2019, St. Petersburg, Russia).

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 0893–0898, May, 2020.

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Mikhailov, O.V., Chachkov, D.V. Stabilization of unusual metal oxidation state +4 in the iron, cobalt, nickel, and copper complexes with trans-di[benzo]porphyrazine and two fluoride anions: a DFT quantum chemical analysis. Russ Chem Bull 69, 893–898 (2020). https://doi.org/10.1007/s11172-020-2846-z

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  • DOI: https://doi.org/10.1007/s11172-020-2846-z

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