Computational assessment of several hydrogen-free high energy compounds
Bisheng Tan1, Ming Huang1, Xinping Long2
1Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, PR China.
Abstract:
Tetrazino-tetrazine-tetraoxide (TTTO) is an attractive high energy compound, but unfortunately, it is not yet experimentally synthesized so far. Isomerization of TTTO leads to its five isomers, bond-separation energies were empolyed to compare the global stability of six compounds, it is found that isomer 1 has the highest bond-separation energy (1204.6kJ/mol), compared with TTTO (1151.2kJ/mol); thermodynamic properties of six compounds were theoretically calculated, including standard formation enthalpies (solid and gaseous), standard fusion enthalpies, standard vaporation enthalpies, standard sublimation enthalpies, lattice energies and normal melting points, normal boiling points; their detonation performances were also computed, including detonation heat (Q, cal/g), detonation velocity (D, km/s), detonation pressure (P, GPa) and impact sensitivity (h50, cm), compared with TTTO (Q=1311.01J/g, D=9.228km/s, P=40.556GPa, h50=12.7cm), isomer 5 exhibites better detonation performances (Q=1523.74J/g, D=9.389km/s, P=41.329GPa, h50= 28.4cm).
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