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

Molecules

Roman V. Tsyshevsky¹ 

[1]Materials Science and Engineering Department, University of Maryland, College Park, MD 20742, USA

[2] E-Mail

关键词: molecular materials;    high explosives;    LLM-175;    LLM-172;    heterocycles;    activation barrier and transition state;    density functional theory;   

DOI  :  10.3390/molecules18078500

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2013 by the authors; licensee MDPI, Basel, Switzerland.