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


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.


Cadmium Sulfathiazole DFT studies Hirshfeld surface HOMO–LUMO energies 


07.85.Tt 61.72.-y 31.15.E 



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)


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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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