Toward low-sensitive and high-energetic co-crystal II: structural, electronic and energetic features of CL-20 polymorphs and the observed CL-20-based energetic-energetic co-crystals
文献类型：期刊论文
| 作者 | Zhang CY(张朝阳)1; XUE XIANGGUI1; CAO YAOFENG1; Zhou JH(周俊红)1; ZHANG ANBANG1; 李洪珍, ZHOU YANG1; XU RUIJUAN1; GAO TAO1 |
| 刊名 | Crystengcomm
 |
| 出版日期 | 2014 |
| 卷号 | 16期号:26页码:5905-5916 |
| 其他题名 | 低感高能共晶II: CL-20不同晶型以及实验获得的CL-20为主体分子的能量共晶的结构、电子和能量特征 |
| 通讯作者 | 张朝阳 |
| 英文摘要 | 2,4,6,8-Hexanitro-2,4,6,8,10,12-hexaazatetracyclododecane (CL-20) is the most powerful explosive applied, and CL-20-based energetic-energetic co-crystals are promising new alternative explosives with tunable power and safety, resulting in much interest in them. This work discusses the structural, electronic and energetic features of three CL-20 polymorphs, beta, gamma and e forms, and three CL-20-based energeticenergetic co-crystals, CL-20/TNT, CL-20/HMX and CL-20/BTF. As a result, we find that, relative to the pure CL-20 polymorphs, the co-crystallization of CL-20 with HMX, TNT and BTF cause little molecular deformation except from some torsion of its nitro groups, and the narrower band gaps. And dominantly, the O center dot center dot center dot O, O center dot center dot center dot H and O center dot center dot center dot N interactions hold all the crystal packing. There is possibly thermodynamic and kinetic dominance in the CL-20/TNT and CL-20/HMX, and CL-20/BTF co-crystallization, respectively, in terms of their formation energy. Further, a rough criterion for predicting energetic co-crystal formation is obtained, as the solubility parameter difference of two coformers of a binary energetic co-crystal is less than 8 MPa0.5. |
| 学科主题 | 有机化学 |
| 收录类别 | SCI |
| 原文出处 | http://dx.doi.org/10.1039/c4ce00584h |
| 语种 | 英语 |
| 源URL | [http://ir.sioc.ac.cn/handle/331003/39161]  |
| 专题 | 上海有机化学研究所_上海有机化学研究所 |
| 作者单位 | 1.中国工程物理研究院化学材料研究所 2.中科院上海有机化学研究所 |
| 推荐引用方式 GB/T 7714 | Zhang CY,XUE XIANGGUI,CAO YAOFENG,et al. Toward low-sensitive and high-energetic co-crystal II: structural, electronic and energetic features of CL-20 polymorphs and the observed CL-20-based energetic-energetic co-crystals[J]. Crystengcomm,2014,16(26):5905-5916. |
| APA | 张朝阳.,XUE XIANGGUI.,CAO YAOFENG.,周俊红.,ZHANG ANBANG.,...&GAO TAO.(2014).Toward low-sensitive and high-energetic co-crystal II: structural, electronic and energetic features of CL-20 polymorphs and the observed CL-20-based energetic-energetic co-crystals.Crystengcomm,16(26),5905-5916. |
| MLA | 张朝阳,et al."Toward low-sensitive and high-energetic co-crystal II: structural, electronic and energetic features of CL-20 polymorphs and the observed CL-20-based energetic-energetic co-crystals".Crystengcomm 16.26(2014):5905-5916. |
入库方式： OAI收割
来源：上海有机化学研究所
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