The Mechanism of Unimolecular Decomposition of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A Computational DFT Study

Autor:	Mohammad Qasim, Yana Kholod, Sergiy I. Okovytyy, Herbert L. Fredrickson, Jerzy Leszczynski
Rok vydání:	2005
Předmět:	chemistry.chemical_compound Pyrazine chemistry Mechanism (philosophy) Computational chemistry Potential energy surface Density functional theory Physical and Theoretical Chemistry Ring (chemistry) Decomposition Bond cleavage Chemical decomposition
Zdroj:	The Journal of Physical Chemistry A. 109:2964-2970
ISSN:	1520-5215 1089-5639
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b516a793df979cac34d73265cc8c78df https://doi.org/10.1021/jp045292v Zobrazit plný text záznamu