Computational design and enrichment of the FOX-7 family: A DFT study

Herein, six members of FOX-7 family, i.e., PyFOX-7, APyFOX-7, NPyFOX-7, DAPyFOX-7, ANPyFOX-7, and DNPyFOX-7, were designed based on the Diels-Alder reaction. Their structures, sensitivity, energetic performance, together with synthesis route, feasibility and mechanism, were described by using the density function theory (DFT) method. Results show that NPyFOX-7 and DNPyFOX-7 are easier to synthesize, with Delta G/=s of 115.21 and 114.71 kJ.mol-1, respectively, which are assigned to the inverse D-A reactions and undergo a stepwise mechanism. DNPyFOX-7 possesses comparable energetic performance with FOX-7 and RDX, and simultaneously shows lower sensitivity than RDX, which suggests it is a promising FOX-7 derivative and worth further experimental studies. This work helps to enrich the FOX-7 family and provides the theoretical support for further experimental synthesis.