2021
DOI: 10.1021/acs.jpca.1c05876
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Initial Steps and Thermochemistry of Unimolecular Decomposition of Oxadiazole Energetic Materials: Quantum Chemistry Modeling

Abstract: In order to resolve the existing discrepancies in the mechanism and key intermediates of oxadiazole thermolysis, the initial decomposition pathways of oxadiazoles have been studied comprehensively using the M062X method for optimization and CBS-QB3 and DLPNO-CCSD(T) methods for energies. The transformation from the furoxan ring to nitro group was suggested as a potential decay channel of furoxan compounds. Results of thermochemistry calculations showed that the preferred decomposition reaction of oxadiazoles i… Show more

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