Theoretical studies on structure and performance of [1,2,5]‐oxadiazolo‐[3,4‐d]‐pyridazine‐based derivatives |
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| Authors: | Ke Wang Yuanjie Shu Ning Liu Weipeng Lai Tao Yu Xiaoyong Ding Zongkai Wu |
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| Affiliation: | Xi'an Modern Chemistry Research Institute, Xi'an, China |
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| Abstract: | Based on energetic compound 1,2,5]‐oxadiazolo‐3,4‐d]‐pyridazine, a series of functionalized derivatives were designed and first reported. Afterwards, the relationship between their structure and performance was systematically explored by density functional theory at B3LYP/6‐311 g (d, p) level. Results show that the bond dissociation energies of the weakest bond (N–O bond) vary from 157.530 to 189.411 kJ · mol?1. The bond dissociation energies of these compounds are superior to that of HMX (N–NO2, 154.905 kJ · mol?1). In addition, H1, H2, H4, I2, I3, C1, C2, and D1 possess high density (1.818–1.997 g · cm?3) and good detonation performance (detonation velocities, 8.29–9.46 km · s?1; detonation pressures, 30.87–42.12 GPa), which may be potential explosives compared with RDX (8.81 km · s?1, 34.47 GPa ) and HMX (9.19 km · s?1, 38.45 GPa). Finally, allowing for the explosive performance and molecular stability, three compounds may be suggested as good potential candidates for high‐energy density materials. Copyright © 2016 John Wiley & Sons, Ltd. |
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| Keywords: | [1 2 5]‐oxadiazolo‐[3 4‐d]‐pyridazine derivatives bond dissociation energy density detonation performance heats of formation |
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