Electronic and spectroscopic properties of A-series nerve agents

Antoine Equation Coefficients for Novichok Agents (A230, A232, and A234) via Molecular Dynamics Simulations

“…This process was also followed by creating the Mirzayanovproposed flexible molecular models. The latter could not have been easily created from X-ray protein data, such as 6NTO, etc., available in the literature [25,26] since, after the removal of the fluoride atom and the binding, which occurs due to the acetylcholinesterase, the interatomic interactions change substantially and affect the potential molecular model significantly since the electronegativity, partial charge, and potential model properties of the fluoride atom differs from the ones of the attached oxygen atom in the acetylcholinesterase molecule [25,26].…”

Theoretical prediction on the hydrolysis rate of the new types of nerve agents: A density functional study

“…Among the four classes of CWAs [8] , [9] , the most hazardous CWA, for terrorist activities, are nerve agents, which are classified as the G-series, which includes G- [tabun (GP), sarin (GB), soman (GD), and cyclosarin (GF)] and V-series, of which the most well-known is VX, and VR. Another novel class of nerve agents, referred to as Novichok agents, were also synthesized in the 1970s, which are A-230, A-232, and A-234 [10] . These deadliest nerve agents strongly inhibit the activity of cholinesterase [11] , highly detrimental to both target and non-targeted organisms [12] , [13] , and a threat to human as these chemicals were used not only in warfare but also in acts of terrorism [14] , [15] , [16] .…”

Calculation of the infrared spectra of organophosphorus compounds and prediction of new types of nerve agents

“…There have been studies analyzing the IR spectra of Novichok candidates, but those on the characteristics of the functional groups appearing in the spectrum are limited. 21,22 To the best of our knowledge, there is no published paper discussing the differences in the major functional groups of Novichok candidates by deriving an optimal IR spectra calculation method from comparisons with experimental data and using the method. Furthermore, it is worth noting that B100 precise IR spectra of Novichok candidates have potential for future application in the identification of Novichok threats.…”