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- W2783207033 abstract "CHN7 and CN7− are meta-stable species. In order to study on the relationship between thermodynamic and kinetic stabilities, the potential energy surfaces of CHN7 and CN7− were scanned at the B3LYP/aug-cc-pVDZ level. After the analysis of potential energy surfaces, the optimum pathways were got to conclude the dissociation and formation mechanisms. The dissociation barriers of 5-azido-1H-tetrazole and 5-azido-2H-tetrazole are about 150 kJ mol−1. They are sufficient to keep the two azidotetrazoles stable. The reaction between cyanogen azide and azide anion cannot produce azidotetrazolate anion, but produce the linear CN7− with a lower barrier. The reaction between cyanogen azide and hydrazoic acid preferentially produce 5-azido-1H-tetrazole. The decyclization barriers of 1H-tetrazolo[1,5-d]tetrazole and tetrazolo[1,5-d]tetrazolate anion are 44.7 and 81.6 kJ mol−1, respectively. The deprotoned anion is more available than the neutral compound. Heptaazacubane and heptaazacubanide anion with cubic geometries are highly unstable." @default.
- W2783207033 created "2018-01-26" @default.
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- W2783207033 date "2018-03-01" @default.
- W2783207033 modified "2023-10-17" @default.
- W2783207033 title "Exploration for the stabilities of CHN 7 and CN 7 − : A theoretical study on the formation and dissociation mechanisms" @default.
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- W2783207033 doi "https://doi.org/10.1016/j.chemphys.2018.01.004" @default.
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