Some Novichok agents and their interactions with Zn+2 ion. A DFT study
Abstract
The Novichok agents attracted attention, especially in the Soviet Union in order to synthesize very effective warfare chemicals. They belong to the class of organophosphate acetyl cholinesterase inhibitors. In the present study, of those agents A-230, A-232, A‑234, A-242 and A-262 have been considered within the restrictions of density functional theory at the level of B3LYP/6-31++G(d,p). Also the Zn+2 composites of those agents have been considered. All the structures are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values at the standard states. Various quantum chemical properties of them, including UV-VIS spectra, the HOMO and LUMO energies etc., have been obtained and discussed.
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