Theoretical evaluation of the hydrolysis of conventional nerve agents and novichok agents
Theoretical evaluation of the hydrolysis of conventional nerve agents and novichok agents
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DOI：
10.1016/j.cplett.2021.139116
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发表时间：
2021-10-19
影响因子：
2.8
通讯作者：
Miyaguchi, Hajime
中科院分区：
文献类型：
--
作者：
Otsuka, Mai;Miyaguchi, Hajime
诺维乔克毒剂是一种新的神经毒剂，涉及最近的三起案件。人们对这些化学品的性质知之甚少，从社会安全的角度来看，有必要对它们的物理化学性质进行调查。由于novichok试剂具有极强的毒性，我们用理论计算方法研究了它们的水解反应。我们在基本条件下进行了计算，并将结果与传统神经毒剂的结果进行了比较。在大多数情况下，诺维乔克毒剂的行为更像是VX，而不是沙林。本文论证了安全地进行高毒性物质研究的理论计算的可能性。
Novichok agents are a new class of nerve agents that have been involved in three recent cases. Little is known about the nature of these chemicals and, from a social security perspective, investigation of their physicochemical properties is necessary. Because novichok agents are extremely toxic, we used theoretical calculations to study their hydrolysis reactions. We performed calculations under basic conditions and compared the results with those of conventional nerve agents. In most cases, the novichok agents behaved more like VX than sarin. This paper demonstrates the possibility of theoretical calculations for safely conducting research on highly toxic substances.