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Crystallography Study, Hirshfeld Surface Analysis and DFT Studies of Cadmium Complex of the Triple Sulfa Drug Constituent Sulfadiazine with Secondary Ligand β-Picoline

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Abstract

The cadmium complex of picoline and sulfadiazine, a constituent of the triple sulfa drug, was synthesized and characterized by IR, NMR, and PL. It crystallizes in the orthorhombic space group Pca21 with the lattice parameters a = 13.73(10) Å, b = 17.0800(13) Å and c = 14.0558(11) Å. The experimental geometric data of the crystalline compound were compared with theoretical data in gaseous phase (B3LYP data). The HOMO and LUMO energy of the title molecule were calculated to get better knowledge of the reactivity and charge transfer properties. In addition, charge distributions from a Mullikan population, natural population, and NBO analysis were performed using the B3LYP method.

Graphic Abstract

Cadmium complex of sulfadiazine has been synthesized and characterized by X-ray crystallography with secondary ligand β-picoline

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Acknowledgements

We are thankful to DST-FIST, New Delhi for funding towards 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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Authors and Affiliations

  1. X-ray Crystallography Laboratory, Department of Physics, Sardar Patel University, Vallabh Vidyanagar, Gujarat, 388 120, India

    Rahul P. Dubey & Urmila H. Patel

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  1. Rahul P. Dubey
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  2. Urmila H. Patel
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Correspondence to Rahul P. Dubey.

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Supporting Data:

CCDC 1534093 contains the supplementary crystallographic data for the cadmium complex of sulfadiazine with secondary ligand β-Picoline. The data can be obtained free of charge via http://www.ccdc.cam.ac.uk/data_request/cif. Supplementary material 1 (PDF 209 kb)

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Dubey, R.P., Patel, U.H. Crystallography Study, Hirshfeld Surface Analysis and DFT Studies of Cadmium Complex of the Triple Sulfa Drug Constituent Sulfadiazine with Secondary Ligand β-Picoline. J Chem Crystallogr 49, 281–289 (2019). https://doi.org/10.1007/s10870-019-00803-7

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  • DOI: https://doi.org/10.1007/s10870-019-00803-7

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