The search for new powerful energetic transition metal complexes based on 3,3 '-dinitro-5,5 '-bis-1,2,4-triazole-1,1 '-diolate anion: a DFTstudy

Wu Qiong; Kou Bo; Zhang Zewu; Hang Zusheng; Zhu Weihua

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The search for new powerful energetic transition metal complexes based on 3,3 '-dinitro-5,5 '-bis-1,2,4-triazole-1,1 '-diolate anion: a DFTstudy

机译：寻找基于3,3' -dinitro-5,5'-bis-1,2,4-tri唑-1,1'-diolate阴离子的新强大的能量过渡金属配合物：DFTSTUDY

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In this study, employing a new high oxygen balance energetic 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1'-diolate anion (DNBTDO) as the bidentate ligand, NH3 and (NHNO2)-N-2 as short energetic ligands, and Cu/Ni as the metal atoms, two series of novel energetic metal complexes were computationally designed. Their structures and properties were studied by density functional theory, electrostatic potential data, and molecular mechanicsmethods. The results showed that the designed metal complexes have high detonation performance and acceptable sensitivity: Cu/Ni(DNBTDO)(NH2NO2)(2) (A(3)/B-3) have better detonation properties and lower sensitivity than the most powerful CHNO explosive hexanitrohexaazaisowurtzitane, Cu/Ni(DNBTDO)(NH3)(NH2NO2) (A(2)/B-2) have comparable energetic performance and sensitivity with1,3,5,7-tetranitro1,3,5,7- tetrazocane, Ni(DNBTDO)(NH3)(2) (B1) has comparative energy level and sensitivity with 1,3,5-trinitro-1,3,5triazinane. These five energetic metal complexes may be attractive to energetic materials researchers. Besides, both the energetic ligands and metal atoms could have a great influence on the structures, heats of formation, detonation properties, and stability of energetic metal complexes, and the effects are coupled with each other. This study may be helpful in the search for and development of new improved energetic materials.

机译：在这项研究中，采用新的高氧平衡能量3,3'-Dinitro-5,5'-BIS-1,2,4-三唑-1,1'-二硫酸盐阴离子（DNBTDO）作为二齿配体，NH3和（NHNO2）-N-2作为短大能量配体，Cu / Ni作为金属原子，两组新颖的精力量金属配合物被计算设计。通过密度泛函理论，静电势数据和分子机制方法研究了它们的结构和性质。结果表明，设计的金属配合物具有高爆轰性能和可接受的灵敏度：Cu / Ni（DNBTDO）（NH2NO2）（2）（A（3）/ B-3）具有更好的爆轰性能和比最强大的CHNO更低的敏感性爆炸性六烷基甲酸，Cu / Ni（DNBTDO）（NH3）（NH 2）（A（2）/ B-2）具有相当的能量性能和敏感性，1,3,5,7-四硝基1,3,5,7-四氮烷，Ni （DNBTDO）（NH3）（2）（B1）具有比较能水平和敏感性，具有1,3,5-三腈-1,3,5-1,3,5-1,3,5-1,3,5-1,3,5-1,3,5-1。这五种充满活力的金属配合物可能对精力充沛的材料研究人员具有吸引力。此外，能量配体和金属原子都可以对能量金属配合物的结构，形成，爆炸性能和稳定性产生很大影响，并且效果彼此联接。本研究可能有助于寻求和开发新的改进的能量材料。

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《Journal of molecular modeling》 |2017年第9期|共9页
作者
Wu Qiong; Kou Bo; Zhang Zewu; Hang Zusheng; Zhu Weihua;
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作者单位

Nanjing Inst Technol Sch Mat Sci &

Engn 1 Hongjing Rd Nanjing 211167 Jiangsu Peoples R China;

Nanjing Inst Technol Sch Mat Sci &

Engn 1 Hongjing Rd Nanjing 211167 Jiangsu Peoples R China;

Nanjing Inst Technol Sch Mat Sci &

Engn 1 Hongjing Rd Nanjing 211167 Jiangsu Peoples R China;

Nanjing Inst Technol Sch Mat Sci &

Engn 1 Hongjing Rd Nanjing 211167 Jiangsu Peoples R China;

Nanjing Univ Sci &

Technol Inst Computat Mol &

Mat Sci Nanjing 210094 Jiangsu Peoples R China;

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正文语种 eng
中图分类分子结构;
关键词
Metal complexes; DFT; High energy; High oxygen balance; Bidentate ligand;

机译：金属配合物;DFT;高能量;高氧气平衡;二齿配体;

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专利

1. The search for new powerful energetic transition metal complexes based on 3,3 '-dinitro-5,5 '-bis-1,2,4-triazole-1,1 '-diolate anion: a DFTstudy [J] . Wu Qiong, Kou Bo, Zhang Zewu, Journal of molecular modeling . 2017,第9期

机译：寻找基于3,3' -dinitro-5,5'-bis-1,2,4-tri唑-1,1'-diolate阴离子的新强大的能量过渡金属配合物：DFTSTUDY
2. High-Density Energetic Metal–Organic Frameworks Based on the 5,5′-Dinitro-2 H ,2′ H -3,3′-bi-1,2,4-triazole [J] . Yalu Dong, Panpan Peng, Baoping Hu, Molecules . 2017,第7期

机译：基于5,5'-Dinitro-2 H，2'H -3,3'-bi-1,2,4-三唑的高密度含能金属有机骨架
3. Theoretical design of novel high energy metal complexes based on two complementary oxygen-rich mixed ligands of 4-amino-4H-1,2,4-triazole-3,5-diol and 1,1 '-dinitramino-5,5 '-bistetrazole [J] . Yan Gaojie, Wu Qiong, Hu Qinnan, Journal of molecular modeling . 2019,第11期

机译：基于两个互补氧的混合配体的新型高能量金属配合物的理论设计4-氨基-4H-1,2,4-三唑-3,5-二醇和1,1'-二硝基氨基-5,5' - Bistetrazole.
4. Comparative analysis of shock wave action of MAD-X1 and some other 3,3'-dinitro-5,5'-bis-1H-1,2,4-triazole-1,1'-diol derivatives on various barriers [C] . Vladimir K. Golubev, Thomas M. Klapoetke Seminar on New Trends in Research of Energetic Materials . 2014

机译：MAD-X1和其他3,3'-dinitro-5,5'-bis-1H-1,2,4-三唑-1,1'-二醇衍生物对各种屏障的冲击波作用的比较分析
5. The isolation and chemistry of group 4, 5, 13 and 14 metal complexes containing resolved (S) and (R)-3,3'-bis(triphenylsilyl)-1,1'-bi-2,2'-naphthoxide ligands. [D] . Son, Au Ji Ru. 2003

机译：包含拆分的（S）和（R）-3,3'-双（三苯基甲硅烷基）-1,1'-bi-2,2'-萘氧化物配体的4、5、13和14组金属配合物的分离和化学性质。
6. High-Density Energetic Metal–Organic Frameworks Based on the 55′-Dinitro-2H2′H-33′-bi-124-triazole [O] . Yalu Dong, Panpan Peng, Baoping Hu, 2017

机译：基于55-Dinitro-2H2H-33-bi-124-三唑的高密度含能金属-有机骨架
7. High-Density Energetic Metal–Organic Frameworks Based on the 5,5′-Dinitro-2H,2′H-3,3′-bi-1,2,4-triazole [O] . Yalu Dong, Panpan Peng, Baoping Hu, 2017

机译：基于5,5'-二硝基-2H，2'H-3,3'-双-1,2,4-三唑的高密度含能金属 - 有机骨架
8. Synthesis of 1,1'-Dinitro-3,3'-Azo-1,2,4-Triazole [R] . Lee, K. Y. 1985

机译：1,1'-二硝基-3,3'-偶氮-1,2,4-三唑的合成

The search for new powerful energetic transition metal complexes based on 3,3 '-dinitro-5,5 '-bis-1,2,4-triazole-1,1 '-diolate anion: a DFTstudy

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