Study on the Intermolecular Interaction of CL-20/FOX-7 Cocrystal Explosive

To investigate the intermolecular interactions of CL-20 with high sensitivity/FOX-7 with low sensitivity cocrystal, the structures of four kinds of CL-20/FOX-7 cocrystal I, II, III, IV were studied using a density functional theory (DFT). The intermolecular interaction of four kinds of CL-20/FOX-7 cocrystal and the properties of the explosive were analyzed and predicted using electrostatic potential, electron density topological, reduced density gradient and NBO etc methods. The results show that the interaction energy of four kinds of configurations decreases in the order of structure III > structure II >structure I > structure IV. The nature of the intermolecular interactions of CL-20/FOX-7 cocrystal is a series of weak hydrogen bonding and vdW force, involving N-H…O, C-H…O interactions. The predicted detonation velocity and denotation pressure of CL-20/FOX-7 cocrystal in a 2:1 molar ratio is 9174m/s and 37.68GPa, respectively. And the detonation performance of CL-20/FOX-7 cocrystal explosive is equivalent to HMX.