Abstract
In the domain of high-energy-density materials, the understanding to physico-chemical properties has long been primarily based on molecular structures whereas the crystal packing effect that significantly affects solid properties has been seldom involved. Herewith we predict the solid properties of six novel energetic cocrystals by taking into account of the crystal packing effect using a quantum chemistry method. We discover that the hydrogen bonding causes an increase in the molecular polarizability and their cooperation significantly changes the solid-state nature of the cocrystals compared to the pristine crystal and the gas counterparts. For example, stabilizing the multi-component molecular association by increasing the binding energy by 19–41% over the pristine crystals, improving the detonation performance by 5–10% and reducing the sensitivity to external stimuli compared to their pure crystal or gas counterparts. Therefore, the solid nature of the cocrystal is not a simple combination of the pure crystalline properties of its components and the heterogeneous molecular coupling effects must be considered to design improved functional cocrystals.
Highlights
We study the solid properties of six novel high-energy-density molecular cocrystals composed of benzotrifuroxan (BTF, C6N6O6)[22,23], nitro compound molecules including 2,4,6-trinitrobenzene methylamine (MATNB, C7N4O6O6), 2,4,6-trinitroaniline (TNA, C6N4O6O4), 1,3,3-trinitroazetidine (TNAZ, C3N4O6O4), 1,3,5-Trinitrobenzene (TNB, C6N3O6O3), TNT, and nitroamine molecule CL-20
Its detonation performances are significantly ameliorated, with the velocity of detonation improved by ~10% and detonation pressure improved by ~5%, respectively (Table 3). Another multicomponent molecular packing effect is the reduced sensitivity to external stimuli of these energetic cocrystals, manifested in the strengthening of all the chemical reaction trigger linkages as compared to their
We have predicted the solid nature of six novel energetic cocrystals using quantum chemical method and discovered an interesting coupling of hydrogen bonding and molecular polarizability. Their cooperation significantly enhances the stability of the multicomponent molecular association, alters the crystal packing characteristics and improves the detonation performance and the safety of the cocrystal solid as compared to their pristine compounds
Summary
In the domain of high-energy-density materials, the understanding to physico-chemical properties has long been primarily based on molecular structures whereas the crystal packing effect that significantly affects solid properties has been seldom involved. The crystal packing effect, important and decisive to the solid properties, has been seldom involved[8,19,20,21] To this end, we study the solid properties of six novel high-energy-density molecular cocrystals composed of benzotrifuroxan (BTF, C6N6O6)[22,23], nitro compound molecules including 2,4,6-trinitrobenzene methylamine (MATNB, C7N4O6O6), 2,4,6-trinitroaniline (TNA, C6N4O6O4), 1,3,3-trinitroazetidine (TNAZ, C3N4O6O4), 1,3,5-Trinitrobenzene (TNB, C6N3O6O3), TNT, and nitroamine molecule CL-20. Using a quantum chemistry method, we predict the structural, thermodynamic, explosion and safety properties of a series of typical novel energetic cocrystals and evaluate the multicomponent molecular packing effect. Our work is expected to provide useful reference towards designing improved energetic-energetic cocrystals
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