An Organic Clathrate with Energetic Potential

IF 3.4 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Crystal Growth & Design Pub Date : 2025-09-10 DOI:10.1021/acs.cgd.5c00420

Will Greenwood, , , Craig C. Robertson, , and , Peter Portius*,

引用次数: 0

Abstract

According to NMR and IR spectroscopy, microanalysis, simultaneous thermal analysis, and X-ray diffraction measurements, 2-bromo-4,5-dinitroimidazole forms isostructural clathrates (Ia3̅) of the stoichiometry (BrDNI)₃(solvent)(H₂O)₂ (solvent = MeCN, acetone, MeNO₂) in which a hydrogen- and halogen-bonded BrDNI-H₂O clathrate framework provides for 1458 to 1392 Å³ large crystal voids which collapse at T_on = 40 to 63 °C. The clathrates are weakly energetic (D_CJ <5 km s^–1, p_CJ <5 kbar).

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具有能量势的有机包合物

根据核磁共振和红外光谱，微量分析，同步热分析和x射线衍射测量，2-溴-4,5-二硝基咪唑形成化学计量（BrDNI）3（溶剂）（H2O）2（溶剂= MeCN，丙酮，MeNO2）的等结构包合物（Ia3），其中氢和卤素键合的BrDNI-H2O包合物框架提供1458至1392 Å3大晶体孔洞，在Ton = 40至63°C时坍塌。包合物是弱能的（DCJ <5 km s-1, pCJ <5 kbar）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Crystal Growth & Design 化学-材料科学：综合

CiteScore

6.30

自引率

10.50%

发文量

650

审稿时长

1.9 months

期刊介绍： The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.