Ab initio calculations of reactive pathways for ?-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (?-HMX)

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Publication Type abstract
School or College College of Science
Department Chemistry
Program C-SAFE, Center for the Simulation of Accidental Fires and Explosions
Creator Voth, Gregory Alan
Other Author Lewis, James P.; Glaesemann, Kurt R.; VanOpdorp, Kirk
Title Ab initio calculations of reactive pathways for ?-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (?-HMX)
Date 2000
Description Using the BLYP and B3LYP level of density functional theory, four possible decomposition reaction pathways of HMX in the gas phase were investigated: N?NO2 bond dissociation, HONO elimination, C?N bond scission of the ring, and the concerted ring fission. The energetics of each of these four mechanisms are reported. Dissociation of the N?NO2 bond is putatively the initial mechanism of nitramine decomposition in the gas phase. Our results find the dissociation energy of this mechanism to be 41.8 kcal/mol at the BLYP level and 40.5 kcal/mol at the B3LYP level, which is comparable to experimental results. Three other mechanisms are calculated and found at the BLYP level to be energetically competitive to the nitrogen?nitrogen bond dissociation; however, at the B3LYP level these three other mechanisms are energetically less favorable. It is proposed that the HONO elimination and C?N bond scission reaction of the ring would be favorable in the condensed phase.
Type Text
Publisher American Chemical Society
Subject Ab initio calculations; Reactive pathways; HMX
Subject LCSH Decomposition (Chemistry); Quantum chemistry; Density functionals
Language eng
Bibliographic Citation Lewis, J. P., Glaesemann, K. R., VanOpdorp, K., & Voth, G. A. (2001). Ab initio calculations of reactive pathways for ?-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (?-HMX). Physical Chemistry A, 104(48), 11384-9.
Rights Management (c)American Chemical Society http://dx.doi.org/10.1021/jp002173g
Format Medium application/pdf
Identifier ir-main,7013
ARK ark:/87278/s65q5dsg
Setname ir_uspace
Date Created 2012-07-30
Date Modified 2012-07-30
ID 707621
Reference URL https://collections.lib.utah.edu/ark:/87278/s65q5dsg
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