Molecular Simulation of a Zn–Triazamacrocyle Metal–Organic Frameworks Family with Extraframework Anions

We report an investigation by means of adsorption experiments and molecular simulation of the behavior of a recently synthesized cationic metal–organic framework. We used a combination of quantum chemistry calculations and classical forcefield-based Grand Canonical Monte Carlo simulations to shed light onto the localization of extra-framework halogenide anions in the material. We also studied the adsorption of small gas molecules into the pores of the material using molecular simulation and investigated the coadsorption of binary gas mixtures.