Cadmium complex of sulfathiazole dihydrate with secondary ligand pyridine: structure, DFT studies, Hirshfeld surface analysis and antimicrobial activity

Abstract

This paper reports a systematic X-ray crystallographic investigation of cadmium complex of sulfathiazole dihydrate with secondary ligand pyridine. The cadmium complex of sulfathiazole [Cd(C9H9N3O2S2)(C5H5N)2·2H2O] crystallizes in monoclinic space group C2/c with lattice parameter a = 14.1145(3) Å, b = 9.7656 (3) Å, c = 32.3573 (8) Å, β = 91.959(1)° and Z = 8. The experimental studies have been complemented by DFT studies in terms of optimization. HOMO–LUMO energy, natural bond orbital analysis and charge on the atoms have been analyzed using B3LYP method to understand molecular properties. Hirshfeld surface analysis has been introduced to visualize the conformity of the crystal structure. This method permitted for the identification of individual types of intermolecular contacts and their influence on the crystal packing.

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References

  1. [1]

    R J Henry Bacteriological reviews 7 175 (1943)

  2. [2]

    J G Sanchez, E G Sanchez and Marcos Antibacterial agents in the cinema 19 402 (2006)

    Google Scholar 

  3. [3]

    C G Slatore and S A Tilles Immunology and Allergy Clinics 24 490 (2004)

    Google Scholar 

  4. [4]

    B Alison The Complete Drug Reference (Pharmaceutical Press) (2014)

  5. [5]

    J Casanova, G Alzuet, J Borras, J Latorre, M Sanau and S Garcia-Granda Journal of inorganic biochemistry 60 219 (1995)

    Article  Google Scholar 

  6. [6]

    J Casanova, G Alzuet, S Ferrer, J Borras, S Garcia-Granda and E Perez-Carreno Journal of inorganic biochemistry 51 699 (1993)

    Google Scholar 

  7. [7]

    S Bellu, E Hure, M Trape, M Rizzotto, E Sutich and V Moreno Quimica Nova 26 188 (203)

  8. [8]

    J H B Nunes, R E F de Paiva, A Cuin, W R Lustri and P P Corbi Polyhedron 85 437 (2015)

  9. [9]

    S Bellu, E Hure, M Trape, M Rizzotto, E Sutich, M Sigrist and V Moreno 26 188 (2003)

    Google Scholar 

  10. [10]

    J Anwar, J Tarling, E Stephen and P Barnes Journal of pharmaceutical sciences, 78 337 (1989)

  11. [11]

    D S Hughes, M B Hursthouse, T Threlfall and S Tavener Crystal Structure Communications 55 1831 (1999)

    Article  Google Scholar 

  12. [12]

    T N Drebushchak, E V Boldyreva, M A Mikhailenko J of Struct. Chem 49 84 (2008)

    Article  Google Scholar 

  13. [13]

    Spek A L J Appl. Cryst 36 7 (2003)

  14. [14]

    Farrugia L J J Appl Cryst 30 565 (1997)

  15. [15]

    Farrugia L J J Appl Cryst 32 837 (1999)

  16. [16]

    B G Jhonson, P M Gill and J A Pople The Journal of Chemical Physics 98 5612 (1993)

    ADS  Article  Google Scholar 

  17. [17]

    C Lee, W Yang and R G Parr Physical Review B 37 785 (1988)

    ADS  Article  Google Scholar 

  18. [18]

    A D Bochevarov, E Harder, T F Hughes, J R Greenwood, D A Braden, D M Philipp, D Rinaldo, M D Halls, J Zhang and R A Friesner International Journal of Quantum Chemistry 113 2110 (2013)

    Article  Google Scholar 

  19. [19]

    S K Wolff, D J Grimwood, J J McKinnon, M J Turner, D Jayatilaka, M A Spackman Crystal Explorer, Version 3.1 (University of Western Australia) (2012)

  20. [20]

    P Panini, T P Mohan, U Gangwar, R Sankolli and D Chopra CrystEng Comm 15 4549 (2013)

    Google Scholar 

  21. [21]

    A Broido J. Polym. Sci 7 1761 (1969)

  22. [22]

    K Nakamoto Infrared and Raman Spectra of Inorganic and Coordination Compounds, fourth ed. (Wiley) (1986)

  23. [23]

    H S Shin, G S Ihn, H S Kim and C H Koo J. Korean Chem. Soc 18 329 (1947)

    Google Scholar 

  24. [24]

    J Casanova, G Alzuet, J Borras, J Latorre, M Sanau and Garcia-Granda Journal of inorganic biochemistry 60 219 (1995)

    Article  Google Scholar 

  25. [25]

    N Ozdemir, S Dayan, O Dayan, M Dincer and N O Kalaycıoglu Molecular Physics 111 707 (2013)

    ADS  Google Scholar 

  26. [26]

    S M Soliman, J Albering, A M Morsy and Abu-Youssef Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136 1086 (2015)

    ADS  Google Scholar 

  27. [27]

    R S Mulliken The Journal of Chemical Physics 23 1833 (1995)

  28. [28]

    J I Aihara The Journal of Physical Chemistry A 103 7487 (1999)

Download references

Acknowledgements

We are thankful to DST-FIST, New Delhi, for funding toward the single-crystal diffractometer and Schrödinger software at the UGC-DSA facility, Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat, India. We are also thankful to the Central Salt and Marine Chemicals Research Institute, CSMCRI, Bhavnagar for collecting the TGA data. We also acknowledge the help received from SICART, Vallabh Vidyanagar, for NMR and IR data.

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Correspondence to Rahul P. Dubey.

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Dubey, R.P., Patel, U.H., Pandya, S.B. et al. Cadmium complex of sulfathiazole dihydrate with secondary ligand pyridine: structure, DFT studies, Hirshfeld surface analysis and antimicrobial activity. Indian J Phys 95, 33–42 (2021). https://doi.org/10.1007/s12648-019-01680-8

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Keywords

  • Cadmium
  • Sulfathiazole
  • DFT studies
  • Hirshfeld surface
  • HOMO–LUMO energies

PACS Nos.

  • 07.85.Tt
  • 61.72.-y
  • 68.35.bg
  • 68.35.bj
  • 31.15.E