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- W2013111909 endingPage "2970" @default.
- W2013111909 startingPage "2964" @default.
- W2013111909 abstract "By using the B3LYP level of density functional theory, possible decomposition reaction pathways of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) in the gas phase have been investigated. We have found several types of reactions for this process: homolytic cleavage of an N-N bond to form the NO2* group; HONO elimination; C-C and C-N bonds breaking leading to ring opening; and H-migration. On the basis of the results of computation scanning of the potential energy surface, the most favorite pathway of CL-20 unimolecular decomposition that results in the formation of the stable aromatic compound 1,5-dihydrodiimidazo[4,5-b:4',5'-e]pyrazine has been proposed." @default.
- W2013111909 created "2016-06-24" @default.
- W2013111909 creator A5007435323 @default.
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- W2013111909 date "2005-03-01" @default.
- W2013111909 modified "2023-10-17" @default.
- W2013111909 title "The Mechanism of Unimolecular Decomposition of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A Computational DFT Study" @default.
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- W2013111909 doi "https://doi.org/10.1021/jp045292v" @default.
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