Atomistic Insight Into the Host–Guest Interaction of a Photoresponsive Metal–Organic Framework,Chemistry - A European Journal

当前位置： X-MOL 学术 › Chem. Eur. J. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Atomistic Insight Into the Host–Guest Interaction of a Photoresponsive Metal–Organic Framework
Chemistry - A European Journal ( IF 3.9 ) Pub Date : 2020-01-21 , DOI: 10.1002/chem.201905139
Elena Kolodzeiski _{1,

2} , Saeed Amirjalayer _{1,

2}

Affiliation

Photoresponsive functional materials have gained increasing attention due to their externally tunable properties. Molecular switches embedded in these materials enable the control of phenomena at the atomic level by light. Metal–organic frameworks (MOFs) provide a versatile platform to immobilize these photoresponsive units within defined molecular environments to optimize the intended functionality. For the application of these photoresponsive MOFs (pho‐MOFs), it is crucial to understand the influence of the switching state on the host–guest interaction. Therefore, we present a detailed insight into the impact of molecular switching on the intermolecular interactions. By performing atomistic simulations, we revealed that due to different interactions of the guest molecules with the two isomeric states of an azobenzene‐functionalized MOF, both the adsorption sites and the orientation of the molecules within the pores are modulated. By shedding light on the host–guest interaction, our study highlights the unique potential of pho‐MOFs to tailor molecular interaction by light.

中文翻译：

对光响应金属有机框架的主客体相互作用的原子洞察

光响应功能材料由于其外部可调特性而受到越来越多的关注。嵌入这些材料中的分子开关能够通过光控制原子水平的现象。金属有机框架（MOF）提供了一个多功能平台，可将这些光响应单元固定在定义的分子环境中，以优化预期功能。对于这些光响应 MOF（pho-MOF）的应用，了解开关状态对主客体相互作用的影响至关重要。因此，我们详细介绍了分子转换对分子间相互作用的影响。通过进行原子模拟，我们发现，由于客体分子与偶氮苯官能化 MOF 的两种异构态的不同相互作用，孔内分子的吸附位点和方向都受到调节。通过揭示主客体相互作用，我们的研究强调了 pho-MOF 通过光调节分子相互作用的独特潜力。

更新日期：2020-01-22

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文