Comparative modeling of improved synthesis of energetic dinitrobenzofuroxan (DNBF) derivatives
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ORIGINAL PAPER
Comparative modeling of improved synthesis of energetic dinitrobenzofuroxan (DNBF) derivatives Yung-Hsien Liu 1 & Yi-Huan Wu 2 & Jin-Shuh Li 1,3 & Min-Hsien Liu 1,3 Received: 18 May 2020 / Accepted: 3 August 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract Quantum chemical theoretical computation was performed on gaseous molecular reaction systems to simulate parallel synthesis of energetic primary explosive precursor 4,6-dinitrobenzofuroxan (4,6-DNBF) and its isomeric derivatives. Related polarized continuum model (PCM) and Materials Studio (MS/forcite) energies were collected via kinetic rate and thermodynamic equilibrium analyses, enabling comparison of and suggestions as to suitable reaction conditions (reaction temperature, reagent concentration, mixed acid ratio) together with feasible pathways to obtain a high production yield of the research target. In summary, at a low reaction temperature of 278 K, 1.0 M 4-nitrobenzofuroxan (or 5,6-nitrobenzofuroxan) could be nitrated using concentrated nitric acid/sulfuric acid at a 1 to 2 volume ratio to efficiently and rapidly produce 4,6-dinitro-benzofuroxan (or 5,6dinitrobenzofuroxan), in agreement with the experimental results reported in the literature. Keywords Primary explosive . Dinitro-benzofuroxan . Thermodynamic equilibrium analysis . Mixed acid
Introduction Lead styphnate and lead azide, which possess sensitive characteristics, have become critical explosive initiation ingredients in currently used weapon munitions. The fact that they contain heavy lead metal has some drawbacks in terms of human and environmental detriment, in addition to the production of residual conductive lead after initial detonation, which causes poor insulation and potential failure of the normal function of the circuit design. The recent increase in environmental awareness has limited the application of traditional leaded initiating agents, thus promoting the development of environmentally friendly unleaded initiating agents.
* Min-Hsien Liu [email protected] 1
Department of Chemical and Materials Engineering, Chung Cheng Institute of Technology, National Defense University, Daxi District, Taoyuan City, Taiwan 335, Republic of China
2
Department of Chemistry, Military Academy, Kaohsiung, Republic of China
3
Department of Materials Science and Engineering, National Chiao Tung University, East District, Hsinchu City, Taiwan 30010, Republic of China
Research into green primary explosives that contain no heavy lead or mercury metallic compounds has been extensive in the USA since 1993. Basic requirements of these green primary explosives include a high stability and superior deflagration to detonation translation characteristics, and these areas have become favorite topics in the current explosive research field [1–4]. Benzofuroxan is one kind of N-O ionic-type heterocyclic compound with an N-O bond in its mainframe. Mainly due to the existence of a furoxan skeleton structure, it has the benefits of an enhanced material density and a
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