Regenerated bead cellulose is a promising material with excellent mechanical and rheological properties, ideally suited for advanced environmental applications. By introducing the amidoxime functional group into the glucose unit at the C-6 position, highly effective reactive sorbent was prepared and used to destroy priority hazardous substances such as organophosphate pesticides or nerve-paralytic chemical warfare agents (CWAs). Quantum mechanical (QM) calculations were performed to study the interactions of organophosphates with amidoxime functional groups at the molecular level. It was found that the energetic reaction barrier of the rate-limiting step is markedly reduced (from 31.40 to 11.37 kcal mol-1) in the case of the amidoxime-catalysed degradation of parathion methyl, which resulted in a dramatic increase in the degradation rate; this was fully confirmed by experiments, in which the pesticide degradation proceeded at the time scale of several hours (t 1/2 = 20-30 hours at pH 7.22).

Faculty of Natural Sciences University of Jan Evangelista Purkyně Pasteurova 3632 16 400 96 Ústí and Labem Czech Republic

Faculty of the Environment University of Jan Evangelista Purkyně Pasteurova 3632 16 400 96 Ústí nad Labem Czech Republic

Institute of Inorganic Chemistry Czech Academy of Sciences 250 68 Hsinec Řež Czech Republic

Iontosorb Comp Anežky České 657 400 07 Ústí and Labem Czech Republic

Military Research Institute Veslařská 230 637 00 Brno Czech Republic

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