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首页> 外文期刊>Crystal growth & design >Control of Metal?Organic Framework Crystal Topology by Ligand Functionalization: Functionalized HKUST?1 Derivatives
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Control of Metal?Organic Framework Crystal Topology by Ligand Functionalization: Functionalized HKUST?1 Derivatives

机译：通过配体官能化控制金属有机骨架晶体拓扑：功能化的HKUST？1衍生物

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摘要

Metal?organic framework (MOF) materials are nanoporous crystals that have attracted intense interest in the fields of adsorption and catalysis. MOFs are interesting in part because of the concept of reticular synthesis, which allows families of isostructural crystals to be developed by varying ligand length and functionality. The predictability associated with MOF crystal structures is complicated in situations where ligand functionalization leads to new crystal structures. In this work, we show experimentally how the crystal structures of derivatives of HKUST-1 (Cu-BTC) vary for a set of six functionalized ligands: methyl, ethyl, methoxy, bromo, nitro, and acetamide. Our experiments indicate that synthesizing MOFs with these functionalized ligands leads to multiple distinct crystal structures. We further show that these structures can be rationalized computationally using density functional theory (DFT) and electron localization function (ELF) calculations. This analysis led to a simple “design principle” for predicting the structure using the bonding characteristics of the functional groups to BTC linkers. This heuristic, in combination with the more detailed calculations of the kind we have presented, will be useful in future efforts to predictively control the crystal structure of similar MOF materials.
机译：金属有机骨架（MOF）材料是纳米多孔晶体，在吸附和催化领域引起了极大的兴趣。 MOF之所以令人感兴趣，部分原因在于网状合成的概念，它允许通过改变配体的长度和功能来开发同构晶体家族。在配体官能化导致新的晶体结构的情况下，与MOF晶体结构相关的可预测性非常复杂。在这项工作中，我们实验性地显示了HKUST-1（Cu-BTC）衍生物的晶体结构对于一组六个功能化配体：甲基，乙基，甲氧基，溴，硝基和乙酰胺的变化。我们的实验表明，用这些官能化的配体合成MOF会导致多个不同的晶体结构。我们进一步表明，这些结构可以使用密度泛函理论（DFT）和电子定位函数（ELF）计算得到合理化的计算。这种分析导致了一个简单的“设计原理”，即使用功能基团与BTC接头的键合特性预测结构。这种启发式方法，结合我们已经介绍过的那种更详细的计算方法，将在未来的工作中预测性地控制类似MOF材料的晶体结构时很有用。

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