Abstract:The difluoroamino derivatives of prismane were designed and calculated at the B3LYP/6-311G** level. The detonation performances, as well as the band gap, were investigated to look for high energy density compounds. Our calculations showed that difluoroamino group is an effective substitute group for increasing density and heats of formation. All compounds have large heats of formation, and there is a linear relationship between the heats of formation (HOFs) and the substituent numbers. Bond dissociation energi… Show more
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