A series of energetic molecular structures were designed using the oxtriazole fused ring as the basic skeleton,and C,H,O,N,and F elements as the energy modification group and the modification group.The Gaussian software was used in B3PW91/6-31G (d,p) Configuration optimization at the basis set level to obtain the most stable structure,using quantum chemistry methods to calculate the enthalpy of formation and theoretical density of the target compound,obtained its energy performance such as detonation velocity and detonation pressure,and predicted safety performance such as impact sensitivity.For analysis and comparison,the new type of energetic compound 3-nitro-7-trifluoromethyl-[1,2,3,5]oxtriazolo[3,2-b] and 3-nitro-7-difluoromethyl-[1,2,3,5]oxatriazolo[3,2-b][1,2,3,5] oxtriazole with both energy level and safety performance were obtained.
Liu Mingwei, Liu Yucun, He Jing, Jing Suming, Wang Linjian, Li Taotao, He Jinxuan, Zhang Rui
. Density functional theory study of oxatriazole condensed ring energetic material[J]. New Chemical Materials, 2021
, 49(12)
: 165
-170
.
DOI: 10.19817/j.cnki.issn 1006-3536.2021.12.035
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