Computational optimum conditions for FOX-7 synthesis – A comparative synthesis route

1,1-Diamino-2,2-dinitroethene (FOX-7) was theoretically synthesized in both aqueous and gaseous environment in this study, based on experience of experimental methods, from 2-methylimidazole via oxidation followed by nitration and aminolysis. Reaction routes closely related to experimental processes were successfully constructed, and the corresponding kinetic rate constants and energy barriers were estimated for each elementary reaction. Furthermore, other reaction conditions that are distinct from those reported in the literature (including the use of a solvated oxidative reaction system, the replacement of nitrating agent HNO₃ by N₂O₅, and the adoption of cupric oxide or ferrous oxide catalysts for aminolysis) were employed in the corresponding reaction systems. The modeling results suggest that water is a good medium for the oxidation reaction, N₂O₅ is the better agent for nitration, and ferrous oxide is a suitable catalyst for aminolysis in hydrated systems. In contrast with the computed activation energies of the experimental routes, the comparable data estimates throughout the reaction stages were considered to imply more feasible pathways for FOX-7 synthesis.