Citation

Bhakhoa H, Rhyman L, Ramasami P. R. Soc. Open Sci. 2019; 6(2): e181831.

Affiliation

Department of Applied Chemistry, University of Johannesburg, Doornfontein, Johannesburg 2028, South Africa.

Copyright

(Copyright © 2019, Royal Society Publishing)

DOI

10.1098/rsos.181831

PMID

30891291

PMCID

PMC6408395

Abstract

Novichoks are the suspected nerve agents in the March 2018 Skripal poisoning. In this context, the novichok agent A234 (chemical structure proposed by Mirzayanov) was studied using computational methods to shed light on its molecular, electronic, spectroscopic, thermodynamic and toxicity parameters as well as on potential thermal and hydrolysis degradation pathways. The poisoning action and antidote of A234 were also investigated. Some of these parameters were compared to three common G- and V-series nerve agents, namely GB, VR and VX. The research findings should be useful towards the detection, development of antidotes and destruction of A234.

Language: en

Keywords

A234; DFT; chemical warfare; nerve agent; novichok; sarin