Theoretical predictions of the decomposition mechanism of 1,3,3-trinitroazetidine (TNAZ)

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DOIResolve DOI: http://doi.org/10.1063/1.1611471
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TypeArticle
Journal titleThe Journal Of Chemical Physics
Volume119
Issue16
Pages82978304; # of pages: 8
Subjectdissociation; molecular configurations; organic compounds; reaction kinetics; vibrational states
AbstractA theoretical study of the decomposition pathways of 1,3,3-trinitroazetidine (TNAZ) is described. Possible decomposition transition-states, intermediates, and products are identified and structures, energies, and vibrational frequencies are determined at the B3LYP/6-31G(d,p) level for these species. Four major pathways are apparent. Two pathways are initiated by the fission of the N舑NO2 and C舑NO2 bonds to yield radical intermediates, while the other two pathways involve the molecular elimination of HONO. Energy profiles for the pathways and possible routes to some of the experimentally observed species of TNAZ decomposition are presented. The energy required to initiate the NO2 bond fission pathways are 4舑8 kcal/mol lower than the HONO elimination pathways. In the gas phase, the NO2 elimination pathways will be the dominant routes for TNAZ decomposition. In the condensed phase, however, this trend may be reversed.
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LanguageEnglish
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NPARC number12333636
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Record identifier35d86d85-544e-4dbc-beff-4c79aeb28e62
Record created2009-09-10
Record modified2017-03-23
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