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http://dx.doi.org/10.5012/bkcs.2011.32.7.2319

A Predictive Study on Molecular and Explosive Properties of 1-Aminoimidazole Derivatives  

Cho, Soo-Gyeong (Agency for Defense Development)
Publication Information
Bulletin of the Korean Chemical Society / v.32, no.7, 2011 , pp. 2319-2324 More about this Journal
Abstract
Molecular structures and chemical properties of 1-aminoimidazole derivatives have been investigated at high levels of density functional theories. Heat of formation, density, explosive performances and impact sensitivities have been estimated at the global minimum of potential energy surface. As more nitro groups are introduced, the explosive performances of 1-aminoimidazole derivatives are enhanced, while the impact sensitivity becomes more sensitive. A two-dimensional plot between explosive performance and impact sensitivity has been utilized to comprehend the technical status of new explosive candidates. Based on locations in the two-dimensional plot, 1-aminodinitroimidzole isomers appears to have a potential to be good candidates for insensitive explosives, and 1-aminotrinitroimidazole may become a powerful explosive molecule whose behavior is quite close to HMX.
Keywords
Energetic molecule; 1-Aminoimidazole; Explosive performances; Impact sensitivity; Two-dimensional plot;
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