Publication Date:
2016-06-24
Description:
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–NO 2, 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. A series of [1,2,5]-oxadiazolo-[3,4-d]-pyridazine derivatives were designed and first reported, and their calculated explosive performance and molecular stability indicate three compounds, which may be good potential candidates for high-energy density materials.
Print ISSN:
0894-3230
Electronic ISSN:
1099-1395
Topics:
Chemistry and Pharmacology
,
Physics
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