Design And Theoretical Study Of Bicyclic Triazole-type High-nitrogen Energetic Compounds

With the rapid development of high-nitrogen energetic compounds,bicyclic triazoles are considered to improve the energy properties of single-triazole ring,creating high-nitrogen energetic compounds with higher density,better stability,lower sensitivity,and better oxygen balance.In this thesis,using high-energy nitration groups?such as:nitro,nitroamino,trinitromethyl?to the multiple chemical modification sites of bicyclic triazole;or introducing N-oxides to main ring skeleton.Meanwhile using bridged groups improve the positive enthalpy of formation and the detonation performance of the compounds.The research content is mainly divided into the following three parts:?1?Theoretical research based on bis?1-nitroamino-3-nitro-triazole?The chemical modification site of bicyclic triazole is used to introduce nitro and nitroamino high-energy nitration groups to form bis?1-nitroamino-3-nitro-triazole?,and connected different bridged groups to form the C series energetic compounds.This series of compounds have high density(?=1.80-1.88 g·cm^-3)and high detonation performance(D=8.33-8.91 km·s^-1,P=30.84-36.09 GPa).Among them,energetic compounds with bridged groups containing more nitrogen have excellent detonation performance and lower sensitivity,such as:C4?azo group?,C8?diamino tetrazolone group?,C10?diamino tetrazole group?.?2?Theoretical research based on polynitrobicyclotriazoleIntroducing nitro and trinitromethyl high-energy nitration groups to the chemical modification site of bicyclic triazole to form polynitrobicyclic triazole,and then they are connected different bridged groups to form M series energetic compounds.These compounds have high density(?=1.86-1.96 g·cm^-3)and excellent detonation performance(D=8.72-9.20 km·s^-1,P=34.54-39.49 GPa),and can provide better performance of positive oxygen balance.Among these energetic compounds,M7?tetrazine?and M9?diaminofuran?have excellent detonation performance and low sensitivity,which are promising candidates in HEDM.?3?Theoretical study of tetrazine bridged bicyclic triazole and its nitrogen oxidesBseries compounds are formed by tetrazine bridged bicyclic triazoles,and N-oxides are introduced.These compounds are almost coplanar structures.These energetic compounds all show higher positive enthalpy of formation and higher detonation heat(Q=1196.33-1779.83 J·g^-1),excellent detonation performance(D=7.64-9.48 km·s^-1,P=25.72-42.01 GPa).In particular,B1-3 compound has higher density(?=1.97 g·cm^-3)and shows a good balance between detonation performance(Q=1779.83 J·g^-1,D=9.48 km·s^-1,P=42.01 GPa)and sensitivity(h_50%=28 cm),which has the potential to become a candidate for HEDM.