<p>The main source of global warming is caused by the generation of carbon dioxide or CO₂, which is produced by the burning of fossil fuels. To reduce the increase in atmospheric CO₂, the future application of various emerging technologies has been theorized. One theorized technology to capture carbon dioxide could involve a coordination complex that uses the magnesium (II) ion in conjunction with an N-donor ligand. In this study, a series of theoretical calculations are reported using Gaussian 16 computational quantum chemistry software of various mononuclear or binuclear complexes of magnesium (II). The theoretical calculations include obtaining optimization of the geometry of the complexes, the energy of their HOMO, LUMO orbitals, and the electrostatic potential surface for each complex, as well as their interaction with a CO₂ molecule. The analysis of these results could allow us to predict a CO₂ capture system that would be based on a magnesium (II) complex. It is expected that the information presented will contribute to a proposal for the generation of an artificial CO₂ cycle and gradually stabilize climate change.</p>