Computational study of FOX‐7 synthesis in a solvated reaction system

Abstract

Ethene and two kinds of nitrating reagents (HNO 3 and N 2 O 5 ) in a variety of solvents were included in respective molecular systems, and each underwent a two-stage electrophilic and free radical nitro-substitution reaction to obtain the corresponding nitroethene compounds. Subsequent halogenation (using Cl 2 and Br 2 ) and amination (using NH 3 ) were then performed in solvents, also by electrophilic and radical substitution, to produce the desired 1,1-diamino-2,2-dinitroethene (FOX-7) derivatives. The reaction energy barrier in the nitration stage for obtaining each kind of mononitro ethene exhibited a stepwise decreasing trend when the reaction was carried out in H 2 O-solvated and CH 3 OH-solvated systems, no matter what nitrating agent was used. Related energy barrier data showed that the nitration reaction is more feasible in an H 2 O-solvated than a CH 3 OH-solvated system. The modeling results suggested that N 2 O 5 is the better agent for nitration to proceed in water, bromine is suitable for halogenation, and the bromine derivatives are convenient for further amination in an H 2 O-solvated system.

Comparative theoretical synthesis of high-energy density materials 2,4,6-trinitro-1,3,5-triazine

“…Previously, we performed the successful synthesis and simulation of high‐energy explosives . In this study, we performed theoretical simulations of the newly developed, high‐energy TNTA explosive.…”