Resumo

HERNANDEZ-MARIN, Elizabeth  e  LEMUS-SANTANA, Ana Adela. Theoretical Study of the Formation of Complexes Between CO₂ and Nitrogen Heterocycles. J. Mex. Chem. Soc [online]. 2015, vol.59, n.1, pp.36-42. ISSN 1870-249X.

A density functional theory study was performed to analyze the formation of complexes between CO₂ and different nitrogen heterocycles such as imidazole, 2-methylimidazole, benzimidazole, and pyrazine. Two orientations of CO₂ were considered: in-plane and top-on with respect to the plane of the heterocyclic ring. The in-plane complexes are more stable than their top-on counterparts, most likely due to electrostatic and Lewis acid-base interactions. The strength of the intermolecular interactions in the top-on complexes can be related to a combination of dispersion, weak electrostatic, dipole-quadrupole and quadrupole-quadrupole interactions, and to some extent to the interactions where some charge transfer from the ring to CO₂ is involved. With respect to a potential use as CO₂ scrubbers, imidazole and its derivatives appear to be better than pyrazine.

Palavras-chave : CO₂ scrubbers; DFT; Dispersion Corrections; Imidazole Derivatives; Pyrazine.

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