title: Computational assessment of several hydrogen-free high energy compounds.
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).
authors.affiliation: Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, PR China. Electronic address: tanbs_my@caep.cn.
authors.forename: Bisheng
authors.initials: B
authors.lastname: Tan
authors.affiliation: Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, PR China.
authors.forename: Ming
authors.initials: M
authors.lastname: Huang
authors.affiliation: China Academy of Engineering Physics (CAEP), Mianyang 621900, PR China.
authors.forename: Xinping
authors.initials: X
authors.lastname: Long
authors.affiliation: Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, PR China.
authors.forename: Jinshan
authors.initials: J
authors.lastname: Li
authors.affiliation: Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, PR China.
authors.forename: Guijuan
authors.initials: G
authors.lastname: Fan
mesh_terms: D053834:Explosive Agents / Q000737:chemistry*; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry*; D007536:Isomerism; D010087:Oxides / Q000737:chemistry*; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D053834:Explosive Agents; D006573:Heterocyclic Compounds, 1-Ring; D010087:Oxides
keywords: Bond-separation energy; Detonation performance; Isomerization; Molecular electrostatic potentials; Thermodynamic property