CO₂ Adsorption Capabilities of Functionalized Dyn[4]arenes

Carbon dioxide (CO₂), a natural gas present in the Earth's atmosphere, continues to produce a greenhouse effect that locks our planet into a trajectory of warming. In the global effort to combat this concerning effect, various suggestions and ideas are constantly being considered and investigated. This report examines the CO₂ adsorption capacity of two different dyn[4]-arene (D[4]-A) macrocycles by utilizing DFTB calculations. The most effective physisorption of the CO₂ molecules has been found to take place inside the cavities for both structures. Furthermore, the ability of D[4]-A to capture multiple CO₂ molecules until saturation is achieved has been investigated. Our findings highlight the unique properties of such macromolecules in adsorbing CO₂ and indicate promising results for the A4 structures, in particular.