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 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.
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Original Russian Text © 2014 F. Aghabozorgi, M. Hamadanian.
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 55, No. 5, pp. 877–882, September–October, 2014.
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Aghabozorgi, F., Hamadanian, M. Theoretical investigation of the heat of formation and detonation performance on 1,1,3,5,5-pentanitro-1,5-bis(difluoramino)-3-azapentane substituted. J Struct Chem 55, 831–836 (2014). https://doi.org/10.1134/S0022476614050059
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DOI: https://doi.org/10.1134/S0022476614050059