Abstract
AbstractCocrystallization has attracted growing interests in the energetic field as it can tune properties by selecting and arranging existing molecules. Herein, the application of molecular electrostatic potential surface to predict supramolecular synthons for 1,3,5‐trinitro‐1,3,5‐triazinane (RDX)/solvent cocrystals is demonstrated. Six RDX/solvent supramolecular synthons are constructed and investigated by density functional theory. The results of Bader's atoms in molecules (AIM) and independent gradient model (IGM) indicate that unconventional CH···O type hydrogen bonds are the main intermolecular interactions between RDX and solvents. The thermodynamic properties are studied to assess the spontaneity of assembly reactions. The most stable packings for the supramolecular synthons of the RDX/solvents are predicted and they present lower sensitivity than RDX. The work may provide valuable insight for the rational design of RDX‐based cocrystals and promote the application of supramolecular chemistry in the field of explosives.
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