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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 7
BKCSDE 32(7)
July 20, 2011 

A Predictive Study on Molecular and Explosive Properties of 1-Aminoimidazole Derivatives
Soo Gyeong Cho
Energetic molecule, 1-Aminoimidazole, Explosive performances, Impact sensitivity, Twodimensional plot
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.
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