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

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

 and *
Received: 27 May 2013; in revised form: 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
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

AMA Style

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.

Chicago/Turabian Style

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.


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