中国科学院上海有机化学研究所机构知识库
Advanced  
SIOC OpenIR  > 上海有机化学研究所  > 期刊论文
学科主题: 有机化学
题名: 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
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
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
通讯作者: 张朝阳
刊名: Crystengcomm
发表日期: 2014
DOI: 10.1039/c4ce00584h
卷: 16, 期:26, 页:5905-5916
收录类别: SCI
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.
语种: 英语
相关网址: 查看原文
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/39161
Appears in Collections:上海有机化学研究所_期刊论文

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
2014270.pdf(6044KB)期刊论文作者接受稿开放获取View Download

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

Recommended Citation:
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.
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[张朝阳]'s Articles
[XUE XIANGGUI]'s Articles
[CAO YAOFENG]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[张朝阳]‘s Articles
[XUE XIANGGUI]‘s Articles
[CAO YAOFENG]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
文件名: 2014270.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace