Tetrazine Nitrogen Compound Structure And Properties Of The Relationship Between Theoretical Research

The main work of this dissertation is as follows:1. The constituent units of high-nitrogen compounds have been classified as structural units, connecting units and substitutional radicals at base of many references. And the current experimental and theoretical studies for high-nitrogen compounds are reviewed. At last, we take tetrzine compounds as main work of this dissertation.2. For distinctly understanding the mutual influence between the structural units, a series of compounds from five and six-membered C-N heterocycle substituting the tetrazine ring are designed. These several types of compounds are studied by means of the quantum chemistry calcualtions and discussed the influence of the structural units upon the main performance (heat of formation, density, velocity and pressure of detonation) and found out the best combination of performance.3. Nine kinds of compounds from the connecting units (-N=N-) and substitutional radicals (-NH₂,-N₃) substituting the tetrazine are designed and analysed their electronic structures, different radicals' contribution to heat of formation, velocity and pressure of detonation.4. At last, we design 8 kinds of energetic compounds with good properties on the basis of preferable high-nitrogen materials (BTATz and DAAT) and the results of above analysis. Then heat of formation, density, velocity and pressure of detonation were calculated by means of different theoretical methods. And the results can offer the theoretical reference for synthesize of high-nitrogen compounds.5. At the base of experimental results for cyclization of the azide group 3, 6-bis(azide) -s-tetrazine, we primaryily studied the cyclization process by means of theoretical methods, gave the possible reason for only one product.6. The optimization and the vibrational frequencies were calculated by the density functional theory for all the molucules. The electronic structures were analyzed by means of natural bond orbital (NBO) and atom in the molecule (AIM). The calculations about the standard gaseous heat of formation, molecular density, velocity and pressure of detonation were respectively used by the atomic scheme, the method of Monte-Carlo and VLW state equations.