Supervisor:
Southwest Ordnance Industry Bureau
Organizer:
Chongqing Ordnance Industry Society
Chongqing University of Technology
Chongqing University of Technology
Design of potentially high energy density compounds based on 1H imidazo［4,5 d］pyridazine
| DOI: | 10.11809/bqzbgcxb2023.02.030 |
| Keywords: | high energy density compound; density functional theory (DFT); property prediction |
| Abstract: | In order to better develop a new high energy density material, this paper designs 10 1H imidazo［4,5 d］pyridazine derivatives based on the ring skeleton structure of 1H imidazo［4,5 d］pyridazine. Density functional theory (DFT) methods are employed to systematically research molecular structure stability and detonation properties of 1H imidazo［4,5 d］pyridazine derivatives under the basis of B3PW91/6 31G(d, p). The results show that the stability of the molecular structure is mutually influenced by the density modification groups and the energy modification groups; OH and CF(NO2)2 have the most significant improvement effect on the density of the target compounds; NH2 has the most significant improvement effect on the enthalpy of formation of the target compounds; C(NO2)3 can maximize the detonation properties but, at the same time, significantly reduce the bond dissociation energies for the target compounds. The theoretical density of 1H imidazo［4,5 d］pyridazine derivatives is within 1.8~2.1 g·cm -3 , the solid phase enthalpy of formation is within -310~410 kJ·mol -1 , the detonation velocity is within 8.0~9.5 km·s -1 , the detonation pressure is within 29.5~42.5 GPa, and the bond dissociation energies are within 100~270 kJ·mol -1 . B3 and C3 are recommended as potentially high energy density compound candidates by comprehensively considering detonation properties and molecular structure stability. |
| Published: | 2023-02-28 |
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