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首页> 外文期刊>Chemistry: A European journal >Crystal Dynamics in Multi-stimuli-Responsive Entangled Metal-Organic Frameworks
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Crystal Dynamics in Multi-stimuli-Responsive Entangled Metal-Organic Frameworks

机译：多刺激响应纠缠金属有机框架中的晶体动力学。

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摘要

An understanding of solid-state crystal dynamics or flexibility in metal-organic frameworks (MOFs) showing multiple structural changes is highly demanding for the design of materials with potential applications in sensing and recognition. However, entangled MOFs showing such flexible behavior pose a great challenge in terms of extracting information on their dynamics because of their poor single-crystallinity. In this article, detailed experimental studies on a twofold entangled MOF (f-MOF-1) are reported, which unveil its structural response toward external stimuli such as temperature, pressure, and guest molecules. The crystallographic study shows multiple structural changes in f-MOF-1, by which the 3D net deforms and slides upon guest removal. Two distinct desolvated phases, that is, f-MOF-1a and f-MOF-1b, could be isolated; the former is a metastable one and transformable to the latter phase upon heating. The two phases show different gated CO2 adsorption profiles. DFT-based calculations provide an insight into the selective and gated adsorption behavior with CO2 of f-MOF-1b. The gate-opening threshold pressure of CO2 adsorption can be tuned strategically by changing the chemical functionality of the linker from ethanylene (-CH2-CH2-) in f-MOF-1 to an azo (-N=N-) functionality in an analogous MOF, f-MOF-2. The modulation of functionality has an indirect influence on the gate-opening pressure owing to the difference in inter-net interaction. The framework of f-MOF-1 is highly responsive toward CO2 gas molecules, and these results are supported by DFT calculations.
机译：对于具有多种结构变化的金属有机骨架（MOF）中的固态晶体动力学或柔性的理解，对于在传感和识别方面具有潜在应用的材料设计提出了很高的要求。但是，表现出这种灵活行为的纠缠MOF由于其单晶性较差而在提取有关其动力学的信息方面提出了巨大挑战。在本文中，已报道了对双重纠缠MOF（f-MOF-1）进行的详细实验研究，揭示了其对外部刺激（例如温度，压力和来宾分子）的结构响应。晶体学研究显示f-MOF-1发生了多个结构变化，由此3D网络在宾客去除后发生变形并滑动。可以分离出两个不同的去溶剂化阶段，即f-MOF-1a和f-MOF-1b。前者是亚稳态的，经加热可转变为后者。这两个阶段显示出不同的门控CO2吸附曲线。基于DFT的计算可深入了解f-MOF-1b的CO2选择性和门控吸附行为。可以通过将连接子的化学官能度从f-MOF-1中的乙炔基（-CH2-CH2-）更改为类似形式的偶氮（-N = N-）官能团，策略性地调整CO2吸附的开门阈值压力。 MOF，f-MOF-2。由于网络间交互作用的差异，功能的调制对开门压力有间接影响。 f-MOF-1的构架对CO2气体分子具有高度响应性，这些结果得到DFT计算的支持。

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