Original Paper

Journal of Molecular Modeling

, Volume 19, Issue 6, pp 2205-2210

First online:

Dinitroamino benzene derivatives: a class new potential high energy density compounds

  • Qiang CaoAffiliated withCollege of Chemistry and Life Science, Weinan Normal University Email author 

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Dinitroamino benzene derivatives are designed and studied in detail with quantum chemistry method. The molecular theory density, heats of formation, bond dissociation energies, impact sensitive and detonation performance are investigated at DFT-B3LYP/6-311G** level. The results of detonation performance indicated most of the compounds have better detonation velocity and pressure than RDX and HMX. The N-N bond can be regard as the trigger bond in explosive reaction, and the bond dissociation energies of trigger bond are almost not affected by the position and number of substituent group. The impact sensitive are calculated by two different theory methods. It is found that the compounds, which can become candidates of high energy materials, have smaller H50 values than RDX and HMX. It is hoped that this work can provide some basis information for further theory and experiment studies of benzene derivatives.


Benzene derivatives Density function theory High energy density compounds Impact sensitive Quantum chemistry