Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages
| العنوان: | Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages |
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| المؤلفون: | Andrew I. Cooper, Tom Hasell, Daniel Holden, Rob Clowes, Linjiang Chen, Marc A. Little, Angeles Pulido, Ben M. Alston, Graeme M. Day, Maciej Haranczyk, Samantha Y. Chong, Michael E. Briggs, Anna G. Slater, Paul S. Reiss |
| المصدر: | ACS Central Science, Vol 3, Iss 7, Pp 734-742 (2017) ACS central science, vol 3, iss 7 ACS Central Science Slater, AG; Reiss, PS; Pulido, A; Little, MA; Holden, DL; Chen, L; et al.(2017). Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages. ACS Central Science, 3(7), 734-742. doi: 10.1021/acscentsci.7b00145. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/8bj4g8c2 |
| بيانات النشر: | American Chemical Society, 2017. |
| سنة النشر: | 2017 |
| مصطلحات موضوعية: | Chemistry, General Chemical Engineering, 02 engineering and technology, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Cocrystal, 0104 chemical sciences, Crystal structure prediction, Crystal, lcsh:Chemistry, chemistry.chemical_compound, Crystallography, Molecular geometry, Chemical engineering, lcsh:QD1-999, Chemical Sciences, Isostructural, 0210 nano-technology, Porosity, Topology (chemistry), Methyl group, Research Article |
| الوصف: | 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. The pore size in a molecular crystal, CC3α, is narrowed by introducing methyl groups without disrupting the crystal packing, in line with energy−structure−function maps for these porous crystals. |
| وصف الملف: | application/pdf; text |
| اللغة: | English |
| تدمد: | 2374-7951 2374-7943 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1eec776faeaf19f20971405e4f96feda https://doaj.org/article/e47a95287b0346bc924ee5714525bcb9 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....1eec776faeaf19f20971405e4f96feda |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 23747951 23747943 |
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