The search for new powerful energetic transition metal complexes based on 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1'-diolate anion: a DFT study.

In this study, employing a new high oxygen balance energetic 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1'-diolate anion (DNBTDO) as the bidentate ligand, NH and NHNO as short energetic ligands, and Cu/Ni as the metal atoms, two series of novel energetic metal complexes were computationally designed. Their structures and properties were studied by density functional theory, electrostatic potential data, and molecular mechanics methods. The results showed that the designed metal complexes have high detonation performance and acceptable sensitivity: Cu/Ni(DNBTDO)(NHNO) (A3/B3) have better detonation properties and lower sensitivity than the most powerful CHNO explosive hexanitrohexaazaisowurtzitane, Cu/Ni(DNBTDO)(NH)(NHNO) (A2/B2) have comparable energetic performance and sensitivity with 1,3,5,7-tetranitro-1,3,5,7-tetrazocane, Ni(DNBTDO)(NH) (B1) has comparative energy level and sensitivity with 1,3,5-trinitro-1,3,5-triazinane. These five energetic metal complexes may be attractive to energetic materials researchers. Besides, both the energetic ligands and metal atoms could have a great influence on the structures, heats of formation, detonation properties, and stability of energetic metal complexes, and the effects are coupled with each other. This study may be helpful in the search for and development of new improved energetic materials.