Theoretical studies on structure and performance of [1,2,5]-oxadiazolo-[3,4-d]-pyridazine-based derivatives

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• 作者：Ke Wang ; Yuanjie Shu ; Ning Liu ; Weipeng Lai ; Tao Yu ; Xiaoyong Ding and Zongkai Wu
• 刊名：Journal of Physical Organic Chemistry
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：30
• 期：1
• 全文大小：794K
• ISSN：1099-1395

文摘

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