High Pressure In Situ Single-Crystal X-Ray Diffraction Reveals Turnstile Linker Rotation Upon Room-Temperature Stepped Uptake of Alkanes,Angewandte Chemie International Edition

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High Pressure In Situ Single-Crystal X-Ray Diffraction Reveals Turnstile Linker Rotation Upon Room-Temperature Stepped Uptake of Alkanes
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2021-03-29 , DOI: 10.1002/anie.202102327
Dewald P. Heerden ₁ , Vincent J. Smith ₂ , Himanshu Aggarwal ₃ , Leonard J. Barbour ₁

Affiliation

The rare availability of suitable single-crystal X-ray diffraction (SCXRD) structural data allows for the direct interpretation of the response of a framework to gas sorption and may lead to the development of improved functional porous materials. We report an in situ SCXRD structural investigation of a flexible MOF subjected to methane, ethane, propane, and butane gas pressures. Supporting theoretical investigations indicate weak host–guest interactions for the crystallographically modelled gaseous guests and, in addition, reveal that a turnstile mechanism facilitates the transport of alkanes through the seemingly nonporous system. Inflections present in the adsorption isotherms are furthermore rationalized as due to gate-opening, but without the expected creation of new accessible space.

中文翻译：

高压原位单晶 X 射线衍射揭示在室温下逐步吸收烷烃时旋转门连接器旋转

合适的单晶 X 射线衍射 (SCXRD) 结构数据的罕见可用性允许直接解释骨架对气体吸附的响应，并可能导致改进功能多孔材料的开发。我们报告了对受甲烷、乙烷、丙烷和丁烷气压影响的柔性 MOF 的原位 SCXRD 结构研究。支持理论研究表明，晶体模拟气态客体的主客体相互作用较弱，此外，还表明旋转门机制促进了烷烃通过看似无孔的系统的运输。由于门打开，吸附等温线中存在的拐点进一步合理化，但没有预期的新可访问空间的产生。

更新日期：2021-06-02

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