THEORETICAL INVESTIGATION OF THE HEAT OF FORMATION AND DETONATION PERFORMANCE ON 1,1,3,5,5-PENTANITRO-1,5-BIS(DIFLUORAMINO)-3-AZAPENTANE SUBSTITUTED
F. Aghabozorgi, M. Hamadanian
University of Kashan, Kashan, I.R. Iran
Keywords: density functional calculations, heat of formation, heat of explosion
Abstract
The density functional theory (DFT) calculation is performed on 1,1,3,5,5-pentanitro-1,5-bis(difluoramino)-3-azapentane substituted. The heat of formation (HOF) is predicted by B3LYP and B3P86 methods with the 6-311G** and 6-311++G** basis sets via isodesmic reactions. With NF2 and ONO2 substitution for NO2, HOFs clearly decrease. Furthermore, we designed a detonation reaction for each compound and computed ΔH298, the heat of explosion (Q), and ΔG298 for each reaction. The general trend is that Q increases as ONO2 and NO2 groups are replaced by the NF2 groups.
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