Theoretically predicted Fox-7 based new high energy density molecules

• Computational investigation of Fox-7 based new high energy density molecules (HEDM).
• I report structures, stability and detonation properties of these new molecules.
• The crystal density, activation energy and the C–NO2 bond dissociation energies are calculated.
• The Atoms in molecules (AIM) calculations have been performed.

Computational investigation of CHNO based high energy density molecules (HEDM) are designed with FOX-7 (1, 1-dinitro 2, 2-diamino ethylene) skeleton. We report structures, stability and detonation properties of these new molecules. A systematic analysis is presented for the crystal density, activation energy for nitro to nitrite isomerisation and the C–NO2 bond dissociation energy of these molecules. The Atoms in molecules (AIM) calculations have been performed to interpret the intra-molecular weak H-bonding interactions and the stability of C–NO2 bonds. The structure optimization, frequency and bond dissociation energy calculations have been performed at B3LYP level of theory by using G03 quantum chemistry package. Some of the designed molecules are found to be more promising HEDM than FOX-7 molecule, and are proposed to be candidate for synthetic purpose.