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Molecular design of 1,3,4-oxadiazole-based high energy density material


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Molecular design of 1,3,4-oxadiazole-based high energy density material
Bei Fengli1Zhang Xingming1Chen Haiqun2Pan Feng1
1.School of Chemical Engineering,NUST,Nanjing 210094,China; 2.School of Environmental and Safety Engineering,Changzhou University,Changzhou 213164,China
density functional theory 134-oxadiazole derivatives heat of formation electronic structures detonation performance
The heats of formation(HOFs),electronic structures,and energetic properties of 56 1,3,4-oxadiazole derivatives with different substituents and linkages are studied using the density functional theory(DFT).It is found that the groups -N3 and -NH-NH- are effective structural units for increasing the HOF values of the 1,3,4-oxadiazole derivatives.The effects of the substituents on the HOMO-LUMO gap are combined with those of the bridge groups.The calculated detonation velocities and detonation pressures indicate that the substituting group -ONO2 and nitrogen-bridges(-NH-NH-,-N=N-)are very useful for enhancing the detonation performance of these derivatives.Based on detonation performance and thermal stability,four of the compounds can be considered as potential candidates for high energy density compounds.


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Last Update: 2015-04-30