In Silico Prediction of Structural Properties of a Racemic Porous Organic Cage Crystal
| Autor: | David S. Sholl, Yang Liu, Christopher W. Jones, Guanghui Zhu, Wenqin You, Ryan P. Lively, Hongjian Tang |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
02 engineering and technology Crystal structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials law.invention Crystal General Energy Computational chemistry law Yield (chemistry) Molecule Racemic mixture Physical and Theoretical Chemistry Crystallization 0210 nano-technology Porous medium Chirality (chemistry) |
| Zdroj: | The Journal of Physical Chemistry C. 123:1720-1729 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.8b08838 |
| Popis: | Porous organic cage (POC) solids are porous materials made up of individual porous molecules held together by noncovalent forces. Although many examples of POCs have been made in homochiral forms (i.e., crystals in which every molecule has the same chirality), crystallization of POCs that contain mixtures of chiral molecules can also yield useful properties. For instance, our previous work has demonstrated that a POC crystal [cage crystal 3 (CC3)-racemic] synthesized using a racemic mixture of diaminocyclohexane has improved sorption properties and stability than a similar POC crystal synthesized with homochiral diaminocyclohexane. The key aim of this paper is to predict the structure of CC3-racemic with atomic detail because it is challenging to fully resolve the structure of this racemic crystal experimentally since only subtle differences exist between the racemic structure and the known crystal structure of homochiral CC3. Here, we introduce an in silico prediction method that combines electronic stru... |
| Databáze: | OpenAIRE |
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