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Understanding intermolecular interactions is fundamental to understanding the molecular stacking structures and some properties of energetic crystals, such as density, energy, mechanics, and sensitivity. The Hirshfeld surface method is a straightforward tool to reveal intermolecular interactions and nowadays has become increasingly popular in the field of energetic materials. This article highlights a wide range of applications of this method in describing intermolecular interactions including hydrogen bonding, π-stacking, halogen bonding, and lone pair−π (n−π) stacking, and molecular stacking patterns, and in predicting shear sliding characteristic and further impact sensitivity. Meanwhile, the roughness of the quantitative description of intermolecular interaction strength of the method, as a main shortcoming, is pointed out herein. Thus, this work is expected to guide the right and full use of the method. Besides, we present a perspective about using the Hirshfeld surface method to rapidly screen the molecular stacking mode and further impact sensitivity; thus, the fast screening of the two most important properties can be implemented, in combination with the existing mature energy prediction methods based on components. Thereby, a more reliable prediction procedure with an additional consideration of molecular stacking pattern will be produced, setting a basis for data-driven and crystal engineering research of energetic materials.
Li et al. (Tue,) studied this question.