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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 4
BKCSDE 35(4)
April 20, 2014 

DFT Studies on Two Novel Explosives Based on the Guanidine-Fused Bicyclic Structure
Xing-Hui Jin, Bing-Cheng Hu*, Huan-Qing Jia, Zu-Liang Liu, Chun-Xu Lu
Guanidine-fused bicyclic skeleton derivatives, Heats of formation, Detonation properties, Bond dissociation energy
Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) theoretical level were performed for two novel explosives (compounds B and C) based on the guanidine-fused bicyclic skeleton C4N6H8 (A). The heats of formation (HOFs) were calculated via isodesmic reaction. The detonation properties were evaluated by using the Kamlet-Jacobs equations. The bond dissociation energies (BDEs) for the thermolysis initiation bond were also analyzed to investigate the thermal stability. The results show that the compounds have high positive HOF values (B, 1064.68 kJ·mol−1; C, 724.02 kJ·mol−1), high detonation properties (ρ, D and P values of 2.04 g·cm−3 and 2.21 g·cm−3, 9.98 km·s−1 and 10.99 km·s−1, 46.44 GPa and 59.91 Gpa, respectively) and meet the basic stability requirement. Additionally, feasible synthetic routes of the these high energy density compounds (HEDCs) were also proposed via retrosynthetic analysis.
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