DFT investigation on detonation properties and sensitivities of bridged triazolo[4,5-d]pyridazine based energetic materials |
| |
| Authors: | Yao Shengnan Bai Shaochuan Jin Xinghui Zhou Jianhua Hu Bingcheng |
| |
| Affiliation: | 1. Key Laboratory of Fine Chemicals in Universities of Shandong, School of Chemistry and Chemical Engineering, Qilu University of Technology (Shandong Academy of Sciences), Ji'nan, China;2. School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, China |
| |
| Abstract: | A series of bridged triazolo[4,5-d]pyridazine based energetic materials were optimized at B3LYP/6-311G(d, p) level of density functional theory (DFT), and their detonation properties and sensitivities were calculated. The results show that the NN bridge/ N3 group were beneficial to improve values of heats of formation while NN bridge/ C(NO2)3 group can improve detonation properties remarkably. In view of the sensitivities, compound F2 possesses the minimum values of impact sensitivity which reveals that NHNH bridge/ C(NO2)3 group will decrease the stability of the designed compounds. Take both of detonation properties and sensitivities into consideration, compounds C8, E7, E8, F8 were screened as candidates of potential energetic materials since these compounds possess similar detonation properties and sensitivities values to those of RDX. All the calculated results were except to shine lights on the design and synthesis of novel high energy density materials. |
| |
| Keywords: | bridged triazolo[4,5-d]pyridazine detonation properties DFT energetic materials sensitivities |
|
|
