Substituent Effects of Nitroaromatic Compounds on Stacking Topology and Detonation Properties of Dnbt-Based Cocrystal Explosives

Abstract

The substituent effects on crystal structure and stacking topology of the DNBT crystal and related three DNBT-based cocrystals TNB/DNBT, TNT/DNBT and PA/DNBT cocrystals were employed using DFT calculations and classical MD simulations. In contrast to N-H⋅⋅⋅O interactions in DNBT, three cocrystals exhibited more distinctly weak C-H⋅⋅⋅O intermolecular hydrogen bonds and NO2-π stacking interactions. The highest binding energy of PA/DNBT shows the largest stability and lowest impact sensitivity. The introduction of substituents affects on the balanced detonation performance and impact sensitivity of DNBT-based cocrystals and making it as candidate to expand the applications of DNBT crystals.

Keywords: DNBT, Energetic cocrystal, Intermolecualr interactions, denotation performance