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

  • Rahul P. DubeyEmail author
  • Urmila H. Patel
  • Sachin B. Pandya
  • Kaushik P. Chaudhary
  • Bhavesh N. Socha
Original Paper
  • 2 Downloads

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.

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 

Notes

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.

Supplementary material

12648_2019_1680_MOESM1_ESM.pdf (497 kb)
Full crystallographic data for the structure reported in this article have been deposited in the Cambridge Crystallographic Data Center, CCDC 1543127 (PDF 496 kb)

References

  1. [1]
    R J Henry Bacteriological reviews7 175 (1943)Google Scholar
  2. [2]
    J G Sanchez, E G Sanchez and Marcos Antibacterial agents in the cinema19 402 (2006)Google Scholar
  3. [3]
    C G Slatore and S A Tilles Immunology and Allergy Clinics24 490 (2004)Google Scholar
  4. [4]
    B Alison The Complete Drug Reference (Pharmaceutical Press) (2014)Google Scholar
  5. [5]
    J Casanova, G Alzuet, J Borras, J Latorre, M Sanau and S Garcia-Granda Journal of inorganic biochemistry60 219 (1995)CrossRefGoogle Scholar
  6. [6]
    J Casanova, G Alzuet, S Ferrer, J Borras, S Garcia-Granda and E Perez-Carreno Journal of inorganic biochemistry51 699 (1993)Google Scholar
  7. [7]
    S Bellu, E Hure, M Trape, M Rizzotto, E Sutich and V Moreno Quimica Nova26 188 (203)Google Scholar
  8. [8]
    J H B Nunes, R E F de Paiva, A Cuin, W R Lustri and P P Corbi Polyhedron85 437 (2015)CrossRefGoogle Scholar
  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)CrossRefGoogle Scholar
  11. [11]
    D S Hughes, M B Hursthouse, T Threlfall and S Tavener Crystal Structure Communications55 1831 (1999)CrossRefGoogle Scholar
  12. [12]
    T N Drebushchak, E V Boldyreva, M A Mikhailenko J of Struct. Chem49 84 (2008)CrossRefGoogle Scholar
  13. [13]
    Spek A L J Appl. Cryst36 7 (2003)Google Scholar
  14. [14]
    Farrugia L J J Appl Cryst30 565 (1997)Google Scholar
  15. [15]
    Farrugia L J J Appl Cryst32 837 (1999)Google Scholar
  16. [16]
    B G Jhonson, P M Gill and J A Pople The Journal of Chemical Physics98 5612 (1993)ADSCrossRefGoogle Scholar
  17. [17]
    C Lee, W Yang and R G Parr Physical Review B37 785 (1988)ADSCrossRefGoogle 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 Chemistry113 2110 (2013)CrossRefGoogle 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)Google Scholar
  20. [20]
    P Panini, T P Mohan, U Gangwar, R Sankolli and D Chopra CrystEng Comm15 4549 (2013)Google Scholar
  21. [21]
    A Broido J. Polym. Sci7 1761 (1969)Google Scholar
  22. [22]
    K Nakamoto Infrared and Raman Spectra of Inorganic and Coordination Compounds, fourth ed. (Wiley) (1986)Google Scholar
  23. [23]
    H S Shin, G S Ihn, H S Kim and C H Koo J. Korean Chem. Soc18 329 (1947)Google Scholar
  24. [24]
    J Casanova, G Alzuet, J Borras, J Latorre, M Sanau and Garcia-Granda Journal of inorganic biochemistry60 219 (1995)CrossRefGoogle Scholar
  25. [25]
    N Ozdemir, S Dayan, O Dayan, M Dincer and N O Kalaycıoglu Molecular Physics111 707 (2013)ADSGoogle Scholar
  26. [26]
    S M Soliman, J Albering, A M Morsy and Abu-Youssef Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy136 1086 (2015)ADSGoogle Scholar
  27. [27]
    R S Mulliken The Journal of Chemical Physics23 1833 (1995)Google Scholar
  28. [28]
    J I Aihara The Journal of Physical Chemistry A103 7487 (1999)Google Scholar

Copyright information

© Indian Association for the Cultivation of Science 2020

Authors and Affiliations

  • Rahul P. Dubey
    • 1
    Email author
  • Urmila H. Patel
    • 1
  • Sachin B. Pandya
    • 1
  • Kaushik P. Chaudhary
    • 1
  • Bhavesh N. Socha
    • 1
  1. 1.X-ray Crystallography Laboratory, Department of PhysicsSardar Patel UniversityVallabh VidyanagarIndia

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