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Synthesis of [MnCl3(H2O)2(Hatz)]·H2O and investigation of its structure via X-ray diffraction, spectroscopic measurements and DFT calculations

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Abstract

The 3-amino-1,2,4-triazole (atz)-based manganese complex was prepared and characterized through single-crystal X-ray diffraction, IR, EPR, and UV–visible spectroscopy. In the crystal structure, individual complex are interconnected through N(O)–H…Cl hydrogen bonds into 1D undulating chains running parallel to the [110] direction of the unit cell. Chains further grow into 2D supramolecular layers by way of the lattice water molecules of coordination and the chloride anions (O–H…Cl). Layers pack along the b-axis of the unit cell mediated by O–H…Cl(N) and N–H…O(Cl) hydrogen bonds forming a 3D supramolecular architecture. The theoretical calculations were also performed to optimize the structure of the complexes in the gas phase to confirm the structures proposed by X-ray crystallography. In addition, IR and UV–visible spectra of complex were calculated and compared with the corresponding experimental spectra to complete the experimental structural identification. The three-dimensional Hirshfeld surface (3D-HS) and their relative two-dimensional fingerprint plots (2D-FP) reveal that the structure is dominated by H…Cl/Cl…H (50.5%), H…O/O…H (11.3%) and N…O/O…N (10.2%) contacts.

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References

  1. M. Eddaoudi, H.L. Li, O.M. Yaghi, J. Am. Chem. Soc. 122, 1391 (2000)

    Article  CAS  Google Scholar 

  2. S.L. James, Chem. Soc. Rev. 32, 276 (2003)

    Article  CAS  Google Scholar 

  3. T. Kaczorowski, I. Justyniak, T. Lipinska, J. Lipkowski, J. Lewinski, J. Am. Chem. Soc. 131, 5393 (2009)

    Article  CAS  Google Scholar 

  4. S.M. Chen, J. Zhang, T. Wu, P.Y. Feng, X.H. Bu, J. Am. Chem. Soc. 131, 16027 (2009)

    Article  CAS  Google Scholar 

  5. S. Noro, R. Kitaura, M. Kondo, S. Kitagawa, T. Ishii, H. Matsuzaka, M. Yamashita, J. Am. Chem. Soc. 124, 2568 (2002)

    Article  CAS  Google Scholar 

  6. B. Moulton, M. Zaworotko, J. Chem. Rev. 101, 1629 (2001)

    Article  CAS  Google Scholar 

  7. G. Pallavi, K. Dinesh, C. Sulekh, J. Chem. Biol. Phys. Sci. 4, 1946 (2014)

    Google Scholar 

  8. H.N. Chang, Y.G. Liu, Z.C. Hao, G.H. Cui, S.C. Wang, Transit. Met. Chem. 10, 223 (2016)

    Google Scholar 

  9. J. Cubillos, S. Vasquez. Appl. Catal. A 373, 57 (2010)

    Article  CAS  Google Scholar 

  10. S. Barnier, M. Guittard, M. Wintenberger, J. Flahaut, J. Non-Cryst. Solids 56, 319 (1983)

    Article  CAS  Google Scholar 

  11. N. Ademir, M.D. Sueli, I.V. Erthal, A.S. Ceccato, Inorg. Chem. 31, 4749 (1992)

    Article  Google Scholar 

  12. G. Aromi, L.A. Barrios, O. Roubeau, P. Gamez, Coord. Chem. Rev. 255, 485 (2011)

    Article  CAS  Google Scholar 

  13. H.V.R. Dias, S. Singh, C.F. Campana, Inorg. Chem. 47, 3943 (2008)

    Article  CAS  Google Scholar 

  14. M.F. Fillat, M.C. Gimeno, A. Laguna, E. Latorre, L. Ortego, M.D. Villacampa, Eur. J. Inorg. Chem. 2011, 1487 (2011)

    Article  Google Scholar 

  15. J.A. Kitchen, S. Brooker, Coord. Chem. Rev. 252, 2072 (2008)

    Article  CAS  Google Scholar 

  16. X.Y. Zhang, Z.Y. Liu, E.C. Yang, X.J. Zhao, Z. Anorg. Allg. Chem. 639, 974 (2013)

    Article  CAS  Google Scholar 

  17. E.C. Yang, X.Y. Zhang, X.G. Wang, Z.Y. Liu, X.J. Zhao, Polyhedron 53, 208 (2013)

    Article  CAS  Google Scholar 

  18. X.Y. Zhang, H. Zhao, Z.Y. Liu, Y.Y. Cao, E.C. Yang, X. Zhao, Synth. React. Inorg. Met. Org. Nano Met. Chem. 10, 300 (2014)

    Google Scholar 

  19. G.M. Sheldrick, SHELXS-97, Program for the Solution of Crystal Structures (University of Gottingen, Gottingen, 1997)

    Google Scholar 

  20. G.M. Sheldrick, SHELXL-97, Program for the Refinement of Crystal Structures (University of Gottingen, Gottingen, 1997)

    Google Scholar 

  21. M.J. Frisch, H.B. Schlegel, G.W. Trucks, 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. Klene, 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. Zakrzewski, 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 B.01 (Gaussian Inc, Wallingford, 2009)

    Google Scholar 

  22. A.H. Kianfar, H. Farrokhpour, P. Dehghani, H.R. Khavasi, Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 150, 220 (2015)

    Article  CAS  Google Scholar 

  23. A.H. Kianfar, W.A.K. Mahmood, M. Dinari, H. Farrokhpour, M. Enteshri, M.H. Azarian, Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 136, 1582 (2015)

    Article  CAS  Google Scholar 

  24. Z.P. Li, Y.H. Xing, Y.H. Zhang, Acta Phys. Chim Sin. 25, 741 (2009)

    CAS  Google Scholar 

  25. M.E. Casida, C. Jamorski, K.C. Casida, D.R. Salahub, J. Chem. Phys. 108, 4439 (1998)

    Article  CAS  Google Scholar 

  26. M.A. Spackman, J.J. McKinnon, CrystEngComm 4, 378 (2002)

    Article  CAS  Google Scholar 

  27. J.J. McKinnon, A.S. Mitchell, M.A. Spackman, Chem. Eur. J. 4, 2136 (1998)

    Article  CAS  Google Scholar 

  28. A.L. Rohl, M. Moret, W. Kaminsky, K. Claborn, J.J. McKinnon, B. Kahr, Cryst. Growth Des. 8, 4517 (2008)

    Article  CAS  Google Scholar 

  29. S.K. Wolff, D.J. Greenwood, J.J. McKinnon, D. Jayatilaka, M.A. Spackman, CrystalExplorer 3.1 (University of Western Australia, Perth, 2012)

    Google Scholar 

  30. A. Spek, Acta Cryst. D 65, 148 (2009)

    Article  CAS  Google Scholar 

  31. V. Sasikala, D. Sajan, K.J. Sabu, T. Arumanayagam, P. Murugakoothan, Spectrochim. Acta A 139, 555 (2015)

    Article  CAS  Google Scholar 

  32. E. Sebnem, O. Arzu, K. Ibrahim, D. Deniz, Turk. J. Chem. 38, 671 (2014)

    Article  Google Scholar 

  33. H. Sehimi, I. Cherif, M. F. Zid. Acta Cryst. E 72, 724 (2016)

    Article  CAS  Google Scholar 

  34. D.Z. Zgolli, H. Boughzala, A. Driss, J. Soc. Chim. Tunisie 13, 173 (2011)

    Google Scholar 

  35. V.D. Biradar, B.H.M. Mruthyunjayaswamy. Sci. World J. 2013, 13 (2013). https://doi.org/10.1155/2013/451629

    Article  CAS  Google Scholar 

  36. B.J. Hathaway, D.E. Billing, Coord. Chem. Rev. 5, 143 (1970)

    Article  CAS  Google Scholar 

Download references

Acknowledgements

This work was supported by the Ministry of Higher Education and Scientific Research of Tunisia.

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Authors and Affiliations

  1. Laboratory of Physical Chemistry of Condensed Materials, Faculty of Sciences of Tunis, University of Tunis El Manar, El Manar II, 2092, Tunis, Tunisia

    Sabri Hassen & Youssef Arfaoui

  2. Preparatory Institute for Engineering Studies of Tunis, University of Tunis, Street Jawaher Lel Nehru, Montfleury, 1089, Tunis, Tunisia

    Hammouda Chebbi

  3. Laboratory of Materials, Crystal Chemistry and Applied Thermodynamics, Faculty of Sciences of Tunis, University of Tunis El Manar, El Manar II, 2092, Tunis, Tunisia

    Hammouda Chebbi & Mohamed Faouzi Zid

Authors
  1. Sabri Hassen
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  2. Hammouda Chebbi
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  3. Mohamed Faouzi Zid
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  4. Youssef Arfaoui
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Corresponding author

Correspondence to Hammouda Chebbi.

Supplementary material

Supplementary material

Cif file containing complete information about the structure of this studied complex was deposited with the Cambridge Crystallographic Data Center (CCDC 1518247); the file is freely available upon request from the following website: http://www.ccdc.cam.ac.uk/data_request/cif.

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Hassen, S., Chebbi, H., Zid, M.F. et al. Synthesis of [MnCl3(H2O)2(Hatz)]·H2O and investigation of its structure via X-ray diffraction, spectroscopic measurements and DFT calculations. J IRAN CHEM SOC 15, 2659–2668 (2018). https://doi.org/10.1007/s13738-018-1454-4

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  • DOI: https://doi.org/10.1007/s13738-018-1454-4

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