Covalent Organic Frameworks with Two-Fold Functional Pores Produced from a Monofunctional Monomer as Predicted by Computational Methods - ACS Polymers Au

The dataset uploaded herein is associated with the paper published under the title "Covalent organic frameworks with two-fold functional pores produced from a monofunctional monomer as predicted by computational methods" with the American Chemical Society (ACS) Polymers Au Journal. This dataset includes: An example dftb_in.hsd file used for the ground-state minimization of each system An example packmol.inp file The .vasp files for the minimized monolayers of COF PzPa and PzTp The .xyz files with the total trajectories for each acidic and basic ground-state minimization The Python script used to calculate the average bond length Abstract Pore group manipulation in covalent organic frameworks (COFs) facilitates the functionalization of the material while also modifying pore size. The degree of this functionalization is often assumed based on monomer structure, however common characterization techniques can be inadequate in verification of these pore groups. Computational modeling has the ability to predict and illustrate the potential errors that may arise within these COF structures. We report herein a side-reaction in two synthesized COFs that was identified through simulation data and confirmed via a simple acid-base titration technique. The synthetic conditions and mechanistic rational leading to this side-reaction can be rationalized with the use of computational insight, which proves to be a powerful tool in providing insight into these polymeric materials. As a result, a COF with two different functional groups within the pore has been constructed from a monofunctional monomer.