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Metal-Tuned Energetic Bactericidal Characteristics: Synthesis and Theoretical Study of [M(atrz)(IO3)2]n (M = Mn, Fe, Co, Ni, Cu, and Zn)

  • Peipei Zhang
    Peipei Zhang
    Department of Chemistry, Anhui University, Hefei, Anhui 230601, P. R. China
    More by Peipei Zhang
  • Jinhao Zhang
    Jinhao Zhang
    Sauvage Laboratory for Smart Materials, Harbin Institute of Technology, Shenzhen 518055, P. R. China
    More by Jinhao Zhang
  • Shu Bu
    Shu Bu
    Department of Chemistry, Anhui University, Hefei, Anhui 230601, P. R. China
    More by Shu Bu
  • Xin Huang
    Xin Huang
    Department of Chemistry, Anhui University, Hefei, Anhui 230601, P. R. China
    More by Xin Huang
  • Lili Shi
    Lili Shi
    Department of Chemistry, Anhui University, Hefei, Anhui 230601, P. R. China
    More by Lili Shi
  • Longjiu Cheng
    Longjiu Cheng
    Department of Chemistry, Anhui University, Hefei, Anhui 230601, P. R. China
  • Jichuan Zhang*
    Jichuan Zhang
    Sauvage Laboratory for Smart Materials, Harbin Institute of Technology, Shenzhen 518055, P. R. China
    *Email: [email protected]
  • , and 
  • Kun Wang*
    Kun Wang
    Department of Chemistry, Anhui University, Hefei, Anhui 230601, P. R. China
    Key Laboratory of Structure and Functional Regulation of Hybrid Materials, Ministry of Education, Anhui University, Hefei, Anhui 230601, P. R. China
    *Email: [email protected]
    More by Kun Wang
Cite this: J. Phys. Chem. C 2024, 128, 5, 2240–2246
Publication Date (Web):January 25, 2024
https://doi.org/10.1021/acs.jpcc.3c07821
Copyright © 2024 American Chemical Society

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    Abstract

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    Bactericidal energetic metal–organic frameworks (EMOFs) of [M(atrz)(IO3)2]n(M = Mn, Fe, Co, Ni, and Zn) have been prepared successfully for pursuing their outstanding energetic and bacterial performances in explosions. This series of EMOFs releases not only energy but also I2 to kill the bacteria that can be employed in some biological battlefields. In the present study, new crystalline Co/Zn EMOFs are obtained, with excellent stability and efficient bacterial characteristics determined by the center metal. With extended studies of the metal–backbone–anion relationship in molecular and crystalline M(atrz)nXm (M = Mn, Fe, Co, Ni, Cu, and Zn; X = IO3, ClO4, and NO3), theoretically, the structural stability is dominated by metal stabilization effects with backbones of EMOFs. The bactericidal efficiency is tuned by the metal–iodine interactions during the decomposition.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.3c07821.

    • Experimental results, with the elemental analysis (EA), infrared (IR) spectra, single-crystal X-ray diffraction (XRD) analysis, thermal dynamic analysis, sensitivity analysis, theoretical methods, parameters of both gas-phase and crystal structures, trajectories of CPMD simulation, and charge-transfer analysis in excitation (PDF)

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