Theoretical insights on a series of difluoramino group-based energetic molecules

Abstract

A series of difluoramino group-based energetic molecules was designed and the relative properties were investigated by density functional theory. The results show that all the designed molecules have high positive heat of formation which ranges from 479.48 to 724.02 kJ/mol, detonation velocity ranges from 8.01 to 11.26 km/s, detonation pressure ranges from 28.03 to 63.46 GPa, and impact sensitivity ranges from 18.2 to 54.5 cm. Then, compounds D2, D3, D5, E4, E5, E6, and F2 were selected as the potential high energy density materials based on detonation properties and sensitivities. Natural bond orbital charges, electronic density, frontier molecular orbital, electrostatic potential on the surface, and thermal dynamic parameters of the screened molecules (compounds D2, D3, D5, E4, E5, E6, and F2) were also predicted at B3LYP/6-31G(d,p) level to give a better understanding on the chemical and physical properties of them.

Exploration of High‐Energy‐Density Materials: Computational Insight into Energetic Derivatives Based on 1,2,4,5‐Tetrahydro‐1,2,4,5‐tetrazine

“…Energetic materials with high nitrogen contentsh ave attracted significant attention because of their high positive heats of formation, excellent detonation properties,e nvironmental acceptabilities, favorable insensitivities, and thermals tabilities. [1][2][3][4] The search for novel explosives, especially cyclic high-energy-density materials, has become one of the most activet opics to meet future demands, [5] as these heterocycles contain al arge number of inherentlye nergetic CÀNa nd NÀNb onds. Not surprisingly,1 ,2,4,5-tetrazine consistso ft his type of structure and has an itrogen content of 68.3 %.…”

Molecule Design and Properties of Cyclic Energetic Materials Based on Nitroguanidine and 1,1-Diamino-2,2-Dinitroethene

“…High energy density materials have been receiving a continuous interests due to their high positive heats of formation (HOFs), excellent detonation properties and acceptable thermal stabilities which lead to the wide applications both in military and civilian. [1][2][3][4][5] For instance, hexahydro-1,3,5-trinitro-1,3,5-triazine (Figure 1, RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane ( Figure 1, HMX) are of this type of energetic materials with positive heats of formation (HOF, 79 kJ mol -1 and 102.4 kJ mol -1 , respectively), 6 acceptable impact sensitivities (h 50 , 26 cm and 29 cm, respectively), 7 excellent detonation velocities (D, 8.75 km s -1 and 9.10 km s -1 , respectively) and detonation pressures (P, 34.0 GPa and 39.0 GPa, respectively) 6 . The main reasons were summarized as follows: (1) There exists a large amount of C-N or N-N chemical bonds in the molecule.…”