Computational and Experimental Studies on the Effects of Monomer Planarity on Covalent Organic Framework Formation,Journal of the American Chemical Society

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Computational and Experimental Studies on the Effects of Monomer Planarity on Covalent Organic Framework Formation
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2017-07-21 00:00:00 , DOI: 10.1021/jacs.7b05555
Christina M. Thompson ₁ , Gino Occhialini ₁ , Gregory T. McCandless ₁ , Sampath B. Alahakoon ₁ , Victoria Cameron ₁ , Steven O. Nielsen ₁ , Ronald A. Smaldone ₁

Affiliation

We report the synthesis of one new boronate ester-based covalent organic framework (COF) and two new covalent organic polymers (COPs) made with fluoranthene-containing monomers and hexahydroxytriphenylene. The structure of the monomer heavily influences whether this material forms a highly ordered mesoporous material (COF) or an amorphous, microporous material (COP). The synthesis of the fluoranthene monomers was carried out using a divergent strategy that allows for systematic structural variation and the ability to conduct a careful structure–function study. We found that small structural variations in the monomers dramatically affected the crystallinity, surface area, pore structure, and luminescence properties of the polymers. While each of the monomers contains the same fluoranthene core, the resultant pore sizes range from microporous (10 Å) to mesoporous (37 Å), with surface areas ranging from ∼500 to 1200 m²/g. To help explain how these small structural differences can have such a large effect, we carried out a series of molecular dynamics simulations on the polymers to obtain information with atomic-scale resolution on how the monomer structure affects non-covalent COF layer stacking.

中文翻译：

单体平面度对共价有机骨架形成影响的计算和实验研究

我们报告了一种新的基于硼酸酯的共价有机骨架（COF）和两种新的由含荧蒽单体和六羟基三亚苯基制成的共价有机聚合物（COPs）的合成。单体的结构严重影响该材料是形成高度有序的中孔材料（COF）还是无定形的微孔材料（COP）。荧蒽单体的合成是采用发散策略进行的，该策略允许系统地改变结构并进行仔细的结构-功能研究。我们发现，单体中的小结构变化会显着影响聚合物的结晶度，表面积，孔结构和发光性能。虽然每种单体都包含相同的荧蒽核，² /克。为了帮助解释这些小的结构差异如何产生如此大的影响，我们对聚合物进行了一系列分子动力学模拟，以获得具有原子级分辨率的信息，以了解单体结构如何影响非共价COF层堆叠的信息。

更新日期：2017-07-22

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