Hydrolysis of cyclopentadienyl zirconium complexes containing chelate ligands

Instantaneous degradation of nerve agent simulants using zirconium-based metal–organic polyhedra

“…This is further supported by previous literature reporting that hydrolysis of metal-Cp − bonds is slow. 42,55 To better understand the binding of DMNP to the Zr-MOP catalysts, we conducted a computational study and calculated the binding energies for Cp − and DMNP in the Zr-BDC MOP. Computational analysis showed that the affinity of Zr(IV) centers for Cp − is higher This journal is © The Royal Society of Chemistry 2023 adsorption of DMNP to the Zr(IV) sites is energetically favorable with a binding energy of −56.985 kJ mol −1 .…”

“…In the event of Cp − ligand removal, for example, through hydrolysis and the cleavage of metal–carbon bonds, MOPs gain additional catalytic sites by further exposing the metal ions; the detachment of Cp − rings in metallocenes has been seen only after several hours in the solution. 41,42…”

“…In the event of Cp − ligand removal, for example, through hydrolysis and the cleavage of metal-carbon bonds, MOPs gain additional catalytic sites by further exposing the metal ions; the detachment of Cp − rings in metallocenes has been seen only aer several hours in the solution. 41,42 There are currently a few reports on MOPs for OP compound treatment. 37,43,44 Nitschke et al synthesized a tetrahedral Fediaminoterphenylene based MOP that is catalytically active in the hydrolysis of the NA simulant dichlorvos.…”

Instantaneous Degradation of Nerve Agent Simulants using Zirconium-based Metal-organic Polyhedra

“…In the event of Cpligand removal, for example, through hydrolysis and the cleavage of metal-carbon bonds, MOPs gain additional catalytic sites by further exposing the metal ions; the detachment of Cprings in metallocenes has been seen only after several hours in the solution. [41,42] There are currently a few reports on MOPs for OP compound treatment. [37,43,44] Nitschke et al synthesized a tetrahedral Fe-diaminoterphenylene based MOP that is catalytically active in the hydrolysis of the NA simulant Dichlorvos.…”

“…This is further supported by previous literature reporting that hydrolysis of metal-Cpbonds is slow. [42,55] To better understand the binding of DMNP to the Zr-MOP catalysts, we conducted a computational study and calculated the binding energies for Cpand DMNP in the Zr-BDC MOP. Computational analysis showed that the affinity of Zr(IV) centers for Cpis higher (-244.327 kJ mol -1 ) than that of DMNP (-55.661 kJ mol -1 ) in the MOPs.…”