title: Quantum chemical studies on three novel 1,2,4-triazole N-oxides as potential insensitive high explosives.
abstract: Three novel explosives were designed by introducing N-oxides into 1,2,4-triazole: 1-amino-3,5-dinitro-1,2,4-triazole-2 N-oxide (ADT2NO), 1-amino-2,5-dinitro-1,2,4-triazole-3 N-oxide (ADT3NO), and 1-amino-3,5-dinitro-1,2,4-triazole-4 N-oxide (ADT4NO). Their detonation performance and sensitivity were estimated by using density functional theory and compared with some famous explosives like 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and 1-methyl-2,4,6-trinitrobenzene (TNT). All three designed molecules are more powerful than HMX and less sensitive than TNT, indicating that ADT2NO, ADT3NO, and ADT4NO have high detonation performance as HMX and low sensitivity as TNT, making them being very valuable and may be considered as the potential candidates of insensitive high explosives. Properly introducing N-oxides into the energetic triazole derivatives can generate some superior energetic compounds with both high explosive performance and reduced sensitivity.
authors.affiliation: Department of Chemistry, Institute for Computation in Molecular and Materials Science and, Nanjing University of Science and Technology, Nanjing, 210094, China.
authors.forename: Qiong
authors.initials: Q
authors.lastname: Wu
authors.forename: Weihua
authors.initials: W
authors.lastname: Zhu
authors.forename: Heming
authors.initials: H
authors.lastname: Xiao
mesh_terms: D001392:Azocines / Q000737:chemistry; D003198:Computer Simulation; D004735:Energy Transfer; D005107:Explosions; D053834:Explosive Agents / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D010087:Oxides / Q000737:chemistry*; D013329:Structure-Activity Relationship; D013696:Temperature; D014230:Triazoles / Q000737:chemistry*; D014301:Trinitrobenzenes / Q000737:chemistry
chemical_list: D001392:Azocines; D053834:Explosive Agents; D010087:Oxides; D014230:Triazoles; D014301:Trinitrobenzenes; C045575:1,2,4-triazole; C007950:octogen