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 , 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) 和两种新的共价有机聚合物 (COP) 的合成，这些聚合物由含荧蒽的单体和六羟基苯并菲制成。单体的结构严重影响该材料是形成高度有序的介孔材料 (COF) 还是无定形微孔材料 (COP)。荧蒽单体的合成是使用发散策略进行的，该策略允许系统的结构变化和进行仔细的结构-功能研究的能力。我们发现单体中小的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。虽然每个单体都含有相同的荧蒽核，由此产生的孔径范围从微孔 (10 Å) 到中孔 (37 Å)，表面积范围从 ~500 到 1200 m2/g。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，以获得关于单体结构如何影响非共价 COF 层堆叠的原子级分辨率信息。

更新日期：2017-07-21

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