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Crystal Structure of [Pd(Imt)4]Cl2 and DFT Studies of [Pd(Imt)4]Cl2 and [Pd(Imt)2(CN)2] (Imt = Imidazolidine-2-Thione)

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Abstract

The crystal structure of a palladium(II) complex of imidazolidine-2-thione (Imt), [Pd(Imt)4]Cl2 (I) was determined by X-ray crystallography (CIF file CCDC no. 1946290). The structure of complex I is ionic consisting of [Pd(Imt)4]2+ cation and two chloride counter ions. The palladium atom in the complex ion assumes a distorted square planar geometry. The complex cation and non-coordinated chloride ions are connected to each other through electrostatic and hydrogen bonding interactions. To compare the stability of I with its corresponding non-ionic species [Pd(Imt)2Cl2] . 2Imt (Ia), DFT calculations were performed in the gas phase as well as in the DMSO solvent. The IR spectra of the ligand Imt and complex I were reliably interpreted theoretically. The structures of two related cyanide complexes; [Pd(Imt)2(CN)2]2 (II) and [Pd(Imt)4][Pd(CN)4] (IIa) were also predicted by DFT calculations in terms of geometries and stability. The DFT results reveal that in the gas phase, the structure I is less stable in comparison to the calculated structure Ia by 11.26 kcal/mol (ΔG) but reverse is true when the DMSO solvent is included in the quantum chemical calculations. For the cyanide analogues, the ionic dinuclear form IIa is more stable than the dimer II of the mononuclear complex [Pd(Imt)2(CN)2] in gas phase by 13.37 kcal/mol but is less stable in calculations with DMSO by 6.86 kcal/mol.

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REFERENCES

  1. Garoufis, A., Hadjikakou, S.K., and Hadjiliadis, N., Coord. Chem. Rev., 2009, vol. 253, p. 1384.

    Article  CAS  Google Scholar 

  2. Moro, A.C., Mauro, A.E., Netto, A.V.G., et al., Eur. J. Med. Chem., 2009, vol. 44, p. 4611.

    Article  CAS  Google Scholar 

  3. Nadeem, S., Bolte, M., Ahmad, S., et al., Inorg. Chim. Acta, 2010, vol. 363, p. 261.

    Article  Google Scholar 

  4. Zhang, L.-M., Li, H.-Y., Li, H.-X., et al., Inorg. Chem., 2017, vol. 56, p. 11230.

    Article  CAS  Google Scholar 

  5. Tyson, G.E., Tokmic, K., Oian, C.S., et al., Dalton Trans., 2015, vol. 44, p. 14475.

    Article  CAS  Google Scholar 

  6. Nadeem, S., Rauf, M.K., Ahmad, S., et al., Transition Met. Chem., 2009, vol. 34, p. 197.

    CAS  Google Scholar 

  7. Nadeem, S., Rauf, M.K., Ebihara, M., et al., Acta Crysrtallogr., Sect. E: Struct. Rep. Online, 2008, vol. 64, р. m698.

    Google Scholar 

  8. Fuks, L., Sadlej-Sosnowska, N., Samochocka, K., and Starosta, W., J. Mol. Struct., 2005, vol. 740, p. 229.

    Article  CAS  Google Scholar 

  9. Jolley, J., Cross, W.I., Pritchard, R.G., et al., Inorg. Chim. Acta, 2001, vol. 315, p. 36.

    Article  CAS  Google Scholar 

  10. Wang, Y.-L., Bi, W.-H., Li, X., and Cao, R., Acta Crysrtallogr., Sect. E: Struct. Rep. Online, 2004, vol. 60, р. m699.

    Google Scholar 

  11. De Munno, G., Gabriele, B., and Salerno, G., Inorg. Chim. Acta, 1995, vol. 234, p. 181.

    Article  CAS  Google Scholar 

  12. Kahn, E.S., Rheingold, A.L., and Shupack, S.I., J. Chem. Crystallogr., 1993, vol. 23, p. 697.

    CAS  Google Scholar 

  13. Butler, L.M., Creighton, J.R., Oughtred, R.E., and Raper, E.S., Inorg. Chim. Acta, 1983, vol. 75, p. 149.

    Article  CAS  Google Scholar 

  14. Ahmad, S., Rüffer, T., Lang, H., et al., Russ. J. Coord. Chem., 2010, vol. 36, p. 520. https://doi.org/10.1134/S1070328410070079

    Article  CAS  Google Scholar 

  15. de Moura, T.R., Cavalcanti, S.L., de Godoy, P.R.D.V., et al., Transition Met. Chem., 2017, vol. 42, p. 565.

    CAS  Google Scholar 

  16. Umakoshi, K., Ichimura, A., Kinoshita, I., and Ooi, S., Inorg. Chem., 1990, vol. 29, p. 4005.

    Article  CAS  Google Scholar 

  17. Tirmizi, S.A., Nadeem, S., Hameed, A., et al., Spectroscopy, 2009, vol. 23, p. 299.

    Article  CAS  Google Scholar 

  18. Nadeem, S., Rauf, M.K., Bolte, M., et al., Transition Met. Chem., 2010, vol. 35, p. 555.

    CAS  Google Scholar 

  19. Ahmad, S., Nadeem, S., Anwar, A., et al., J. Mol. Struct., 2017, vol. 1141, p. 204.

    Article  CAS  Google Scholar 

  20. Nadeem, S., Sirajuddin, M., Ahmad, S., et al., Pharmaceut. Chem. J., 2017, vol. 51, p. 793.

    Article  CAS  Google Scholar 

  21. Ahmad, S., Isab, A.A., and Perzanowski, H.P., Can. J. Chem., 2002, vol. 80, p. 1279.

    Article  CAS  Google Scholar 

  22. Isab, A.A., Al-Arfaj, A.R., Arab, M., and Hassan, M.M., Transition Met. Chem., 1994, vol. 19, p. 87.

    CAS  Google Scholar 

  23. Sheldrick, G.M., Acta Crystallogr., Sect. A: Found. Crystallogr., 2008, vol. 64, p. 112.

    Article  CAS  Google Scholar 

  24. Sheldrick, G.M., Acta Crystallogr., Sect. C: Struct. Chem., 2015, vol. 71, p. 3.

    Article  Google Scholar 

  25. Spek, A.L., Acta Crystallogr., Sect. D: Biol. Crystallogr., 2009, vol. 65, p. 148.

    Article  CAS  Google Scholar 

  26. Becke, A.D., J. Chem. Phys., 1993, vol. 98, p. 5648.

    Article  CAS  Google Scholar 

  27. Lee, C., Yang, W., and Parr, R.G., Phys. Rev., B, 1988, vol. 37, p. 785.

    Article  CAS  Google Scholar 

  28. Grimme, S., Antony, J., Ehrlich, S., and Krieg, H., J. Chem. Phys., 2010, vol. 132, p. 154104.

    Article  Google Scholar 

  29. Tomasi, J., Mennucci, B., and Cammi, R., Chem. Rev., 2005, vol. 105, p. 2999.

    Article  CAS  Google Scholar 

  30. Boys, S.F. and Bernardi, F., Mol. Phys., 1970, vol. 19, p. 553.

    Article  CAS  Google Scholar 

  31. Hay, P.J. and Wadt, W.R., J. Chem. Phys., 1985, vol. 82, p. 299.

    Article  CAS  Google Scholar 

  32. Dunning, T.H., Jr. and Hay, P.J., in Modern Theoretical Chemistry, Schaefer H.F. III, Ed., New York: Plenum, vol. 3, 1976.

    Google Scholar 

  33. Weinhold, F., Landis, C.R., and Glendening. E.D., Inter. Rev. Phys. Chem., 2016, vol. 35, p. 399.

    Article  CAS  Google Scholar 

  34. Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al., Wallingford: Gaussian, Inc., 2016.

  35. Orysyk, S.I., Bon, V.V., Zholob, O.A., et al., Russ. J. Coord. Chem., 2014, vol. 40, p. 160. https://doi.org/10.1134/S1070328414030063

    Article  CAS  Google Scholar 

  36. Burlov, A.S., Uraev, A.I., Lysenko, K.A., et al., Russ. J. Inorg. Chem., 2015, vol. 60, p. 1481. https://doi.org/10.1134/S0036023615120062

    Article  CAS  Google Scholar 

  37. Jomaa, M.Y., Altaf, M., Ahmad, S., et al., Polyhedron, 2018, vol. 141, p. 360.

    Article  CAS  Google Scholar 

  38. Mahmood, R., Ahmad, S., Fettouhi, M., et al., J. Mol. Struct., 2018, vol. 1156, p. 235.

    Article  CAS  Google Scholar 

  39. Ahmad, S., Seerat-ur-Rehman, Arshad, M.N., et al., Z. Naturforsch., B, 2019, vol. 74, p. 565.

    Article  CAS  Google Scholar 

  40. Isab, A.A., Fettouhi, M., Malik, M.R., et al., Russ. J. Coord. Chem., 2011, vol. 37, p. 180. https://doi.org/10.1134/S1070328411030055

    Article  CAS  Google Scholar 

  41. Mahmood, R., Sadaf, S., Is, A.A., et al., Russ. J. Coord. Chem., 2012, vol. 38, p. 456. https://doi.org/10.1134/S1070328412060085

    Article  CAS  Google Scholar 

  42. Ahmad, T., Mahmood, R., Lee, S.C., and Ahmad, S., Russ. J. Coord. Chem., 2014, vol. 40, p. 125. https://doi.org/10.1134/S1070328414020018

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Department of Chemistry, Quaid-i-Azam University, Islamabad, Pakistan

    H. Sadaf,  Imtiaz-ud-Din & S. Nadeem

  2. Department of Chemistry, Wroclaw University of Technology, 50-370, Wroclaw, Poland

    W. Zierkiewicz & M. Michalczyk

  3. Department of Chemistry, College of Sciences and Humanities, Prince Sattam bin Abdulaziz University, 11942, Al-Kharj, Saudi Arabia

    S. Ahmad

  4. Department of Physics, University of Sargodha, Sargodha, Pakistan

    M. Nawaz Tahir

  5. Department of Chemistry, King Fahd University of Petroleum and Minerals, 31261, Dhahran, Saudi Arabia

    A. A. Isab & A. R. Al-Arfaj

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Sadaf, H., Zierkiewicz, W., Michalczyk, M. et al. Crystal Structure of [Pd(Imt)4]Cl2 and DFT Studies of [Pd(Imt)4]Cl2 and [Pd(Imt)2(CN)2] (Imt = Imidazolidine-2-Thione). Russ J Coord Chem 47, 81–87 (2021). https://doi.org/10.1134/S107032842101005X

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