CO ₂ 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.