含能材料2024，Vol.32Issue(5)：475-483,9.DOI:10.11943/CJEM2023201
1,3,5,5-四硝基六氢嘧啶与1,4,6,6-四硝基-1,4-二氮杂环庚烷的合成、晶体结构及性能
Synthesis,Crystal Structures and Properties of 1,3,5,5-Tetranitro-hexahydropyrimidine and 1,4,6,6-Tetranitro-1,4-diazepane
摘要
Abstract
1,3,5,5-Tetranitro-hexahydropyrimidine(DNNC)and 1,4,6,6-tetranitro-1,4-diazepane(TNDA)were synthesized from the reaction of 2,2-dinitropropane-1,3-diol with tert-butylamine and ethylenediamine,respectively.Their structures were characterized by nuclear magnetic resonance(NMR),fourier infrared spectroscopy(FT-IR),and single crystal X-ray diffraction.Meanwhile,their thermal behaviors and mechanical sensitivities were determined by differential scanning calorimetry-thermogravimetry(DSC-TG)and the BAM methods.Furthermore,isodesmic reactions and EXPLO5 were used to predict detonation parameters.The crystal structures indicate that the cyclohexane skeleton in DNNC and the cycloheptane skeleton in TNDA are both chair conformations.Both of them have extensive intermolecular and intramolecular non-classical hydrogen bonds.The results of DSC-TG show that the phase transition temperatures of DNNC and TNDA are 155.0℃ and 154.5℃,respectively.Furthermore,their peak decomposition temperatures are 215.3℃ and 205.9℃.In addition,DNNC and TNDA possess good mechanical sen-sitivity.Their impact sensitivities are 25 J and 17.5 J,and friction sensitivities are 144 N and 240 N.Besides,their theoretical det-onation velocities are 8772 m·s-1 and 7828 m·s-1,and detonation pressures are 34.8 GPa and 25.0 GPa.关键词
含能化合物/氮杂脂肪环/偕二硝基/硝胺/晶体结构/机械感度Key words
energetic compound/aza-aliphatic ring/gem-dinitro/nitramine/crystal structure/mechanical sensitivity分类
军事科技引用本文复制引用
杜慧英,屈智慧,夏江璐,杨雅麟,李馨宇,秦逸枫,伍波,马丛明..1,3,5,5-四硝基六氢嘧啶与1,4,6,6-四硝基-1,4-二氮杂环庚烷的合成、晶体结构及性能[J].含能材料,2024,32(5):475-483,9.基金项目
四川省自然科学基金(2022NSFSC1205) Natural Science Foundation of Sichuan Province(No.2022NSFSC1205) （2022NSFSC1205）
