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Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages
ACS Central Science ( IF 12.7 ) Pub Date : 2017-06-20 00:00:00 , DOI: 10.1021/acscentsci.7b00145 Anna G. Slater 1 , Paul S. Reiss 1 , Angeles Pulido 2 , Marc A. Little 1 , Daniel L. Holden 1 , Linjiang Chen 1 , Samantha Y. Chong 1 , Ben M. Alston 1 , Rob Clowes 1 , Maciej Haranczyk 3 , Michael E. Briggs 1 , Tom Hasell 1 , Graeme M. Day 2 , Andrew I. Cooper 1
ACS Central Science ( IF 12.7 ) Pub Date : 2017-06-20 00:00:00 , DOI: 10.1021/acscentsci.7b00145 Anna G. Slater 1 , Paul S. Reiss 1 , Angeles Pulido 2 , Marc A. Little 1 , Daniel L. Holden 1 , Linjiang Chen 1 , Samantha Y. Chong 1 , Ben M. Alston 1 , Rob Clowes 1 , Maciej Haranczyk 3 , Michael E. Briggs 1 , Tom Hasell 1 , Graeme M. Day 2 , Andrew I. Cooper 1
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The physical properties of 3-D porous solids are defined by their molecular geometry. Hence, precise control of pore size, pore shape, and pore connectivity are needed to tailor them for specific applications. However, for porous molecular crystals, the modification of pore size by adding pore-blocking groups can also affect crystal packing in an unpredictable way. This precludes strategies adopted for isoreticular metal–organic frameworks, where addition of a small group, such as a methyl group, does not affect the basic framework topology. Here, we narrow the pore size of a cage molecule, CC3, in a systematic way by introducing methyl groups into the cage windows. Computational crystal structure prediction was used to anticipate the packing preferences of two homochiral methylated cages, CC14-R and CC15-R, and to assess the structure–energy landscape of a CC15-R/CC3-S cocrystal, designed such that both component cages could be directed to pack with a 3-D, interconnected pore structure. The experimental gas sorption properties of these three cage systems agree well with physical properties predicted by computational energy–structure–function maps.
中文翻译：
同构多孔有机笼中孔大小的计算指导综合控制
3-D多孔固体的物理性质由其分子几何形状定义。因此，需要精确控制孔径，孔形和孔连通性，以使其适合特定应用。但是，对于多孔分子晶体，通过添加孔封闭基团来改变孔径也可能以不可预测的方式影响晶体堆积。这排除了采用等孔金属-有机骨架的策略，在该策略中，添加一小部分（例如甲基）不会影响基本骨架拓扑。在这里，我们通过将甲基基团引入到笼窗中来系统地缩小笼状分子CC3的孔径。使用计算晶体结构预测来预测两个同手性甲基化笼子CC14的包装偏好- - [R和CC15 - - [R ，并评估一个的结构能量景观CC15 - - [R / CC3 -小号共晶体，设计成使得两部件保持架可导向具有3-d，互连的孔结构收拾。这三个笼式系统的实验气体吸附特性与通过计算能量-结构-功能图预测的物理特性非常吻合。
更新日期：2017-07-28
中文翻译：
同构多孔有机笼中孔大小的计算指导综合控制
3-D多孔固体的物理性质由其分子几何形状定义。因此，需要精确控制孔径，孔形和孔连通性，以使其适合特定应用。但是，对于多孔分子晶体，通过添加孔封闭基团来改变孔径也可能以不可预测的方式影响晶体堆积。这排除了采用等孔金属-有机骨架的策略，在该策略中，添加一小部分（例如甲基）不会影响基本骨架拓扑。在这里，我们通过将甲基基团引入到笼窗中来系统地缩小笼状分子CC3的孔径。使用计算晶体结构预测来预测两个同手性甲基化笼子CC14的包装偏好- - [R和CC15 - - [R ，并评估一个的结构能量景观CC15 - - [R / CC3 -小号共晶体，设计成使得两部件保持架可导向具有3-d，互连的孔结构收拾。这三个笼式系统的实验气体吸附特性与通过计算能量-结构-功能图预测的物理特性非常吻合。
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