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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
Alternative Title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
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
2014
Source PublicationCrystengcomm
Volume16Issue:26Pages:5905-5916
Abstract2,4,6,8-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.
Subject Area有机化学
DOI10.1039/c4ce00584h
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Indexed BySCI
Language英语
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Document Type期刊论文
Identifierhttp://ir.sioc.ac.cn/handle/331003/39161
Collection上海有机化学研究所
Corresponding AuthorZhang CY(张朝阳)
Affiliation1.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
Recommended Citation
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.
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