Comparative Modeling of Improved Synthesis of Energetic Dinitro-
Benzofuroxan (DNBF) Derivatives
Abstract
Quantum chemical theoretical computation was performed on gaseous
molecular reaction systems to simulate parallel synthesis of energetic
primary explosive precursor 4,6-dinitro benzofuroxan (4,6-DNBF) and its
isomeric derivatives. Related liquidus 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 278K, 1.0 M 4-nitro benzofuroxan (or 5- ,
6- nitro benzofuroxan) 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-, 6-dinitro benzofuroxan), in
agreement with the experimental results reported in the literature.