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Molecules 2013, 18(7), 8500-8517; doi:10.3390/molecules18078500

Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling

Materials Science and Engineering Department, University of Maryland, College Park, MD 20742, USA
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Received: 27 May 2013 / Revised: 13 July 2013 / Accepted: 16 July 2013 / Published: 18 July 2013
(This article belongs to the Special Issue Computational Chemistry)
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Abstract

Decomposition mechanisms, activation barriers, Arrhenius parameters, and reaction kinetics of the novel explosive compounds, 3,4-bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (BNFF-1), and 3-(4-amino-1,2,5-oxadiazol-3-yl)-4-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole (ANFF-1) were explored by means of density functional theory with a range of functionals combined with variational transition state theory. BNFF-1 and ANFF-1 were recently suggested to be good candidates for insensitive high energy density materials. Our modeling reveals that the decomposition initiation in both BNFF-1 and ANFF-1 molecules is triggered by ring cleavage reactions while the further process is defined by a competition between two major pathways, the fast C-NO2 homolysis and slow nitro-nitrite isomerization releasing NO. We discuss insights on design of new energetic materials with targeted properties gained from our modeling.
Keywords: molecular materials; high explosives; LLM-175; LLM-172; heterocycles; activation barrier and transition state; density functional theory molecular materials; high explosives; LLM-175; LLM-172; heterocycles; activation barrier and transition state; density functional theory
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This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Tsyshevsky, R.V.; Kuklja, M.M. Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling. Molecules 2013, 18, 8500-8517.

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