The Study Of Heterocyclic Series Of Energetic Materials Structure And Properties

Nowadays, the main purpose of the research about the new energetic materials is to find those with a higher explosive performance, better low sensitivity or better chemical and thermal stability of the compounds. In view of the consideration of military needs, the powerful countries has not stopped studying the synthesizing of high explosives.The series of energetic heterocyclic compounds, are a class of molecules containing oxidizing group of energetic materials, with a wide variety of sources of raw materials, higher energy, integrated performance, mature manufacturing processes, and many other advantages. There will be more constraints about the research and application of energetic materials than the general, such as energy, sensitivity, stability, cost, and compatibility, so more effort is needed in order to meet the needs of defense and industry.By the ways of calculation and simulation about the molecular of energetic materials, molecular structure parameters, the net charge, the total molecular energy and the energy gap and other internal information could be known, which could not only provide a theoretical reference for the experiment, and can also be explained molecular structure parameters, such as net charge, and the relationship between molecular total energy and the insensitivity. Therefore, this way saves a lot of human and material resources and there is no risk of explosion, so it will be greatly reduced the blindness of the fundamental synthesis and experimental work, then it is of great significance that the theoretical calculation about the energetic materials.By using the density functional method (DFT) and Gaussian03, combining with Gaussview and Chem3D, it is calculated that the molecular crystal structure, such as TETROGEN (C2H4N4O4), CPX (C3H6N4O4), DNDC (C4H8N4O4), HOMO (C4H8N6O6) and HMX (C4H8N8O8)under the DFT-B3LYP/6-31++G basis. It is obtained bond lengths, bond angles and other information, according to the data we could have a deep research of relations between molecular structure and properties.According to this research, we can get with the increasing number of atoms of molecular ring, the symmetry enhancement, molecular energy increases, insensitive performance is also enhanced. HMX molecules contained the highest total energy, and best insensitivity, HOMO takes the second, but a little worse, and HOMO is still the ideal of Energetic Materials. Regardless of the energy or insensitivity molecules contained, the TETROGEM, CPX and DNDC molecules are worse than HMX. Different types about molecule such as TETROGEN, DNDC and HMX molecules, the order will not affect their energy, namely:HMX> HOMO> DNDO> CPX> TETROGEN, which is consistent with the experimental results.