Theoretical investigation of the heat of formation and detonation performance on ۱,۱,۳,۵,۵-pentanitro-۱,۵-bis(difluoramino)-۳-azapentane substituted

چکیده مقاله

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 ΔH 298, the heat of explosion (Q), and ΔG 298 for each reaction. The general trend is that Q increases as ONO2 and NO2 groups are replaced by the NF2 groups.