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

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 I-2 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)(n)X-m (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.