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• W3087756877 startingPage "1753" @default.
• W3087756877 abstract "Abstract A novel family of pentaerythritol tetranitrate (PETN) derivatives based parent PETN skeleton were designed by introducing two energetic groups –NF 2 and –NO 2 . Their electronic structure, heats of formation, detonation properties, impact sensitivity, and thermal stability were investigated by using density functional theory. The findings reveal that most of the title compounds have good detonation performance. The –NF 2 group played an important role in improving the densities, heats of detonation, and detonation properties of the designed molecules. The values of h 50 for almost all the PETN derivatives are higher than that of octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine. An analysis of bond dissociation energy suggests that the N‐NO 2 bond tends to be a trigger bond in thermal decomposition. Taking both detonation properties and thermal stabilities into consideration, the three compounds may be selected as potential high‐energy‐density compounds." @default.
• W3087756877 created "2020-09-25" @default.
• W3087756877 creator A5057295660 @default.
• W3087756877 creator A5068832199 @default.
• W3087756877 date "2020-09-16" @default.
• W3087756877 modified "2023-10-06" @default.
• W3087756877 title "Theoretical predictions on pentaerythritol tetranitrate‐based high energy density compounds" @default.
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• W3087756877 doi "https://doi.org/10.1002/jccs.202000256" @default.
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