Several Types Of Explosives Intermolecular Interactions In The Theoretical Research

The intermolecular interaction is crucial to molecular packing and arrangement in energetic materials and is closely related to the safety and mechanical properties of energetic materials. In the process of designing, synthesizing and developing new energetic materials, firstly, researchers should attach importance to the basic investigations including intermolecular interaction. Accordingly, the important properties of explosives including crystal structure, energetic property, mechanical property and sensitivity can be predicted to seeking for ideal high energetic material in an economical and efficient way.This paper studied the nature of intermolecular interaction by employing density functional theory (DFT), the second order Moller-Plesset perturbation theory (MP2), Symmetry-Adapted Perturbation Theory combining asymptotically corrected DFT method (SAPT(DFT)). The nature of (Z)-2-nitroethenamine, 1 ,1-Diamino-2,2-Dinitroethylene (FOX-7), 3-nitro-1,2,4-triazole-5-one(α-NTO), N-methylnitroamine, dimethylnitroamine, 2,4,6,8-tetra-nitro-2,4,6,8-tetraazabicycl o-[3.3.0]octane (bicyclo-HMX) and dinitroazoxyfurazan (DNOAF) dimers and clusters were investigated. And the information of intermolecular forces, such as electrostatic, exchange-repulsion, dispersion and induction were gained. Based on the natural bond orbital (NBO) and atoms in molecules (AM) methods, the nature and strength of intermolecular hydrogen bonds interaction and the charge transfer in the correlative systems were analyzed. The thermodynamics properties under standard condition of these energetic monomers and dimers are provided base for the vibration analysis and statistic thermodynamic method.On the basis of the understanding to the nature of intermolecular interaction, the crystal structures of hexahydro-1, 3,5-trinitro-2, 4, 6-triazine (α-RDX) and bicyclo-HMX were obtained, which are consistent with the experimental results. The DNOAF crystal structure was predicted and the primary performances and detonation performances were calculated.