Energetic host–guest inclusion compounds: an effective design paradigm for high-energy materials

Abstract

Energetic materials are an important class of special energy materials. The tradeoffs in energy performance and safety are real challenges in developing new energetic compounds. Safe synthesis and extensive chemical and material characterization make the development of novel energetic materials time-consuming, labor-intensive and low-producing. The modification of existing energetic compounds with known properties could reduce the initial investment required for discovery and performance uncertainty. Synthesizing energetic host–guest inclusion compounds is an attractive path towards the modification of energetic materials. In this highlight, some typical energetic inclusion compounds and their structures, intermolecular interactions, stabilities, and energy properties are reviewed. A strategy for using computer simulation to assist the design of energetic inclusion compounds is proposed and demonstrated.