Theoretical research on cage-like furazan-based energetic compounds and its derivatives.

Yan Huang,Qian Zhang,Jing Hou,Le-Wu Zhan,Bin-Dong Li

doi:10.1007/s00894-021-04849-3

Yan Huang, Qian Zhang + Show 3 more

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https://doi.org/10.1007/s00894-021-04849-3

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Abstract

In this manuscript, we reported the design and prediction of two furazan-based cage-like molecules and their derivatives using density function theory (DFT). The heat formation and detonation properties were calculated using Hess's law and Kamlet-Jacobs equations with the B3PW91 method. The molecular stability and geometry were analyzed using the M06-2X method, and molecular crystal structures were predicted based on Monte Carlo simulation, while chemical reactive sites were judged using the PBE0 method based on Fukui function. The theoretical calculation result proved that the designed molecules exhibit ideal symmetric cage-like geometry and show superior physicochemical and detonation properties. Compared with traditional energetic materials, the designed molecules display more positive solid heat formation and lower sensitivity. The designed molecules could be considered promising high energy density material candidates with potential synthesis and application value. Two designed molecules display superior detonation performance and ideal completely symmetric cage-like geometry, which were proved theoretically as a promising HEDM candidate. A series of derivatives also exhibited excellent crystal density and physicochemical properties, while with more stable structure.

Highlights

The cage-like energetic compounds, such as ONC, CL-20, and TEX, have drawn tremendous attention of researchers over the past decades due to their superior detonation performance and stable molecular structure (Figure 1) [1,2,3]
The molecular crystal structures were predicted based on Monte Carlo simulation [13] with polymorph module of Materials Studio
0 f is a key property of an energetic compound that is used to assess its potential performance in application [17]

Summary

Introduction

The cage-like energetic compounds, such as ONC, CL-20, and TEX, have drawn tremendous attention of researchers over the past decades due to their superior detonation performance and stable molecular structure (Figure 1) [1,2,3]. The ring tension and dense bulk density allow energetic compounds with cage skeleton to store a large. The design and synthesis of new potential HEDMs with cage skeletons are highly desirable. Several cage-like compounds have been designed and theoretically invested as potential HEDMs using DFT (Figure 2) [5, 12]. In 2016, Tian and co-workers designed four poly-nitro cage compounds which presented a density value reaching up to 2.07 g/cm (detonation velocity 11.24 km/s, detonation pressure 60.70 GPa)

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