The mechanism of unimolecular decomposition of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A computational DFT study

Sergiy Okovytyy; Yana Kholod; Mohammad Qasim; Herbert Fredrickson; Jerzy Leszczynski

doi:10.1021/jp045292v

The mechanism of unimolecular decomposition of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A computational DFT study

J Phys Chem A. 2005 Mar 31;109(12):2964-70. doi: 10.1021/jp045292v.

Authors

Sergiy Okovytyy¹, Yana Kholod, Mohammad Qasim, Herbert Fredrickson, Jerzy Leszczynski

Affiliation

¹ Dnepropetrovsk National University, Dnepropetrovsk, 49050, Ukraine.

PMID: 16833616
DOI: 10.1021/jp045292v

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.