High-performance nitrogen-rich oxygen-rich metal complex and its design method and application
A technology of metal complexes and design methods, which is applied in the direction of nitrated metal-organic compounds, copper-organic compounds, single substances as explosives, etc., which can solve the problems of safety accidents, increased usage, low sensitivity and safety, etc.
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[0018] With Cu as the metal center, nitrogen-rich and oxygen-rich nitrotetrazolium oxynitride (NTZNO), NH 3 and NH 2 NO 2 As a high-energy ligand, the final target Cu(NTZNO)(NH 3 )(NH 2 NO 2 ). The density functional theory is used to optimize its structure, and its heat of formation, density, detonation heat, detonation velocity, detonation pressure and impact sensitivity are calculated by Politzer method and other methods. The specific implementation is as follows:
[0019] (1) Molecular design
[0020] First, Cu is used as the metal center; then, nitrogen-rich and oxygen-rich nitrotetrazolium oxynitride (NTZNO) is used as the high-energy ligand, and the two NTZNO ligands are connected to Cu through Cu-O coordination bonds; in order to Increase the nitrogen content and oxygen content of the target, thereby further increasing its energy level and introducing NH 2 NO 2 Ligand; Finally, in order to reduce the sensitivity of the target and not significantly affect the e...
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