Estudo computacional da ligação CO em sistemas contendo CO2 e moléculas diatômicas do ponto de vista do modelo de recobrimento.

Abstract

In recent years, carbon dioxide (CO2) baits in the atmosphere have increased due to the burning of fossils. In addition, many industries release greenhouse gases that are responsible for the planet's climate change. Thus, the reduction of CO2 derivatives in the atmosphere is crucial to improve the climate, but this reduction process is considered a long way to go. Fossil fossils play an essential role in energy generation. Therefore, CO2 capture has become an essential issue that needs to be resolved. Given the above, the literature has reported that ionic liquids (ILs) have a potential for CO2 capture, encouraging many researchers to explore various molecular structures. Bhargava and Balasubramanian investigated a detailed interaction of a CO2 molecule with different anions used in LIs based on density functional theory. In the present work, we report the comparison of our policy overlap (OP) model with the Quantum Theory of Atoms in Molecules (QTAIM) model. In this perspective, the systems studied were CO2 ⋯ X, where X = CO2, BrF, ClBr, BrCl and BrBr. This type of study can reveal important characteristics and interpretations about the systems of interest. The geometries of the studied compounds were optimized at the ωB97X-D level with the aug-cc- pVDZ base set using the GAMESS program. Localized molecular orbital, using no scope of the overlap model, were performed using the Pipek-Mezei method. Recovery properties (𝛼𝑂𝑃,𝔮𝑂𝑃 and 𝐽𝑂𝑃) were calculated using our ChemBOS software while a QTAIM analysis was performed using MULTIWFN software. The computational models used for chemical bonding analysis are providing pertinent results that need to be further derived and are needed in comparison with the literature results based on Lewis acid-base interactions.