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• W2015514116 abstract "The potential energy surfaces and the nature of transition structures for the decomposition of three N8 isomers (octaazapentalene, azidopentazole, and diazidodiimide) into 4 N2 are investigated using ab initio methods. These isomers are all high-energy species, relative to molecular nitrogen, but are much lower in energy than the previously studied cubic structure. Second-order perturbation theory (MP2) predicts that the dissociation of octaazapentalene proceeds via isomerization to a linear molecule. The dissociation reaction of azidopentazole prefers ring breaking, at a cost of less than 20 kcal/mol, to breaking a bond in the side chain. The cis isomer of diazidodiimide is found to be slightly more stable than that of the trans isomer at the highest levels of theory used here. The coupled cluster (CCSD(T)) diazidodiimide dissociation barrier is computed to be about 20 kcal/mol. This barrier is only marginally sufficient to make this high energy density molecule metastable." @default.
• W2015514116 created "2016-06-24" @default.
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• W2015514116 date "2000-05-19" @default.
• W2015514116 modified "2023-10-10" @default.
• W2015514116 title "An Ab Initio Study of Potential Energy Surfaces for N₈ Isomers" @default.
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• W2015514116 doi "https://doi.org/10.1021/jp0004361" @default.
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