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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
* Author to whom correspondence should be addressed.
Received: 27 May 2013; in revised form: 13 July 2013 / Accepted: 16 July 2013 / Published: 18 July 2013
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
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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.
Tsyshevsky RV, Kuklja MM. Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling. Molecules. 2013; 18(7):8500-8517.
Tsyshevsky, Roman V.; Kuklja, Maija M. 2013. "Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-Chemical Modeling." Molecules 18, no. 7: 8500-8517.