Effects of Epoxidation and Nitration on Ballistic Properties of FOX-7 - A DFT Study

1, 1‐Diamino‐2, 2‐dinitroethylene (FOX‐7) has received increasing attention since it was industrialized in the late 1990s. It has lower sensitivity and comparable performance to RDX. This paper presents ballistic properties of FOX‐7, its mono and dinitro derivatives and their epoxide derivatives computationally. The structures were optimized at the B3LYP/6‐31G(d, p) level and the bond lengths were calculated. The calculated data for FOX‐7 are compatible with the literature one. We have investigated the bond dissociation energies of the molecules. Mulliken electro negativities (χM) and chemical hardness (η) were reviewed using Frontier Molecular Orbitals at HF/6‐31G(d, p)//B3LYP/6‐31G(d, p) theoretical level. The detonation performance analyses were done using empirical Kamlet‐Jacobs equations. Additionally, power index values were calculated. All the compounds considered in the present article are powerful candidates for high energy materials.