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两种氮杂环硝胺母体的合成及热力学性质
Synthesis and Thermodynamic Properties of Two N-heterocyclic Nitramine Precursors
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中文摘要:
      以2,3,5,6-四氨基吡啶盐酸盐和原甲酸三乙酯为原料,以缩合反应制备了氮杂环硝胺母体1,5-二氢-二咪唑并[4,5-b:4′,5′-e]吡啶,原甲酸三乙酯与2,3,5,6-四氨基吡啶盐酸盐的最优摩尔比为4.5,收率为56.5%; 以硫代氨基脲和1,4-二甲酰基-2,3,5,6-四羟基哌嗪为原料,制备了2,9-二醛基-5,13-二硫羰基-2,4,6,7,9,11,12,14-八氮杂-三环[8.4.0.03,8]十四烷,硫代氨基脲与1,4-二甲酰基-2,3,5,6-四羟基哌嗪的最优摩尔比为2.2,收率为46.0%。采用核磁共振、红外光谱、质谱和元素分析表征了它们的结构。运用量子化学密度泛函理论DFT-B3LYP/6-311G(d)方法,对两种氮杂环硝胺母体进行了几何优化和振动频率分析,研究了两种母体在200~800 K内的热力学性质,结果表明,两种氮杂环硝胺母体的标准恒压摩尔热容、标准摩尔熵和标准摩尔焓均随温度升高而增大。
中文关键词: 氮杂环  硝胺母体  合成  热力学性质
英文摘要:
      Using 2,3,5,6-tetraamineopyridine hydrochloride and triethoxy methane as starting materials, N-heterocyclic nitramine precursor 1,5-2H-diimidazo [4,5-b:4′,5′-e] pyridine was prepared by condensation reactions. The optimum molar ratio of triethoxy methane/2,3,5,6-tetraamineopyridine hydrochloride was indentified to be 4.5. The yield was 56.5%. 2,9-Dialdehyde-5,13-dithio-2,4,6,7,9,11,12,14-octaaza-tricyclo[8.4.0.03,8]tetradecane was synthesized using thiosemicarbazide and 1,4-diformyl-2,3,5,6-tetrahydroxylpiperazine as raw materials. The optimum molar ratio of thiosemicarbazide/1,4-diformyl-2,3,5,6-tetrahydroxylpiperazine was indentified to be 2.2. The yield was 46.0%. Their structures were characterized by 1H NMR, IR, MS and elemental analyses. The geometry optimization and frequency vibration analysis of two N-heterocyclic nitramine precursors were performed by density functional theory DFT-B3LYP/6-311+G(d) method. Thermodynamic properties of two precursors in the temperature range of 200 K to 800 K were investigated. Results show that the constant pressure molar capacity, standard molar entropy and standard molar enthalpy of two N-heterocyclic nitramine precursors increase with the increase of temperature. Keywords: N-heterocyclic; nitramine precursor; synthesis; thermodynamic property CLC number:TJ55; O62 Document code: ADOI:10.11943/j.issn.1006-9941.2018.02.005  英文标题 作者 (1. Institute of Systems Engineering, CAEP, Mianyang 621999, China; 2.CAEP-SCNS, Beijing 100088, China) Abstract:
英文关键词: N-heterocyclic  nitramine precursor  synthesis  thermodynamic property
DOI:10.11943/j.issn.1006-9941.2018.02.005
投稿日期:2017-04-24
最后修改日期:2017-06-13
网络出版日期:2018-02-11
书版出版日期:2018-02-12
基金项目:山西省高等学校科技创新项目(2016157)和山西省应用基础研究计划青年科技研究基金资助
引用文献:赵国政,陆明.两种氮杂环硝胺母体的合成及热力学性质[J].含能材料,2018,26(2):138~143
作者单位E-mail
赵国政 山西师范大学化学与材料科学学院, 山西 临汾 041004 zhaoguozheng99@126.com,lumingchem@163.com 
陆明 南京理工大学化工学院, 江苏 南京 210094 lumingchem@163.com 
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