We are excited to share that our paper, “Structure-Dynamics-Property Relationship Reveals the Origin of Porous Integrity in Imine-Linked Covalent Organic Frameworks”, is now out in JACS! A great collaboration with the groups of Agnes Thorarinsdottir and Brandon Barnett here at Rochester.
Molecular flexibility is a key determinant of how porous materials behave, but it has been largely unexplored in covalent organic frameworks. By combining 3D electron diffraction, terahertz and low-frequency Raman spectroscopy, and first-principles calculations, we connected the structure of three related COFs to their low-frequency dynamics and, ultimately, their porosity. The short version: the amine linker in the reduced COF-300-AR has a much softer torsional landscape than the imine linkers in COF-300 and COF-320A. That softness lets the linker bend, enabling a collapsed packing, and explains the negligible gas uptake. We also show that linker flexibility can be screened from the gas-phase fragment, before a crystal structure is even available.
The paper is open access, so please give it a read: https://pubs.acs.org/jacsat/article-pdf/148/40/43682/68715836/jacs.6c14616.pdf
This project was a true team effort, and we are grateful to everyone involved!
