Two-dimensional covalent organic frameworks (COFs) are an emerging class of crystalline porous polymers with high surface area, tunable pore sizes, and diverse functionalization potential; because of these properties, COFs are positioned as ideal materials for gas storage and separation, catalysis, and capacitive energy storage. Due to these broad potential applications, it is highly desirable to design and optimize new materials. However, as of yet there is a significant deficit of robust design rules for monomers that self-assemble into crystalline structures. Herein we report a design methodology for predicting whether a given set of monomers will form boronate ester COFs. This approach is based upon low-cost computational simulations that are correlated with experimental knowledge of COF success/failure, such that novel structures can be realistically assessed. Ultimately this work presents the exciting potential of knowing what COFs work prior to the labor of synthesis, thereby allowing the targeted synthesis of only structures that are predicted to form crystalline frameworks.

Theoretical and experimental approach to predict the formation of crystalline covalent organic frameworks

255th National Meeting (2018)

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