A theoretical study of the hydrolysis mechanism of A-234; the suspected novichok agent in the Skripal attack
Yadhav Imrit, Hanusha Bhakhoa, Tetiana Sergeieva, Sergi Danés, Nandini Savoo, Mohamed I. Elzagheid, Lydia Rhyman, Diego M. Andrada, Ponnadurai Ramasami
Abstract
two pathways, depending on the nitrogen atom participating in the hydrolysis. The main pathway consists of four distinct channels to reach the final product, with the concerted 1,3-proton shift favoured kinetically and thermodynamically in the gas phase and water as solvent. The results are in good agreement with the literature, although some differences in the reaction mechanism were observed.
Topics & Concepts
PhosphinateHydrolysisChemistryReactivity (psychology)MoietySolventMedicinal chemistryMechanism (biology)StereochemistryComputational chemistryOrganic chemistryMedicineEpistemologyPathologyAlternative medicineFire retardantPhilosophyInsect and Pesticide ResearchFungal Plant Pathogen ControlPesticide Exposure and Toxicity