Theoretical evaluation of the hydrolysis of conventional nerve agents and novichok agents

Abstract 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.