Application of Molecular Electrostatic Potential Surface to Predict Supramolecular Synthons for RDX/Solvent Cocrystals

Cocrystallization 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...