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Supramolecular dimers drive the reaction between CO2 and alkanolamines towards carbonate formation

dos Santos, Thiago C. ; Lage, Mateus R. ; da Silva, Aline F.M. ; Fernandes, Tamires S. ; de M. Carneiro, José Walkimar ; Ronconi, Célia Machado

Journal of CO2 utilization, 2022-07, Vol.61, p.102054, Article 102054 [Periódico revisado por pares]

Elsevier Ltd

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  • Título:
    Supramolecular dimers drive the reaction between CO2 and alkanolamines towards carbonate formation
  • Autor: dos Santos, Thiago C. ; Lage, Mateus R. ; da Silva, Aline F.M. ; Fernandes, Tamires S. ; de M. Carneiro, José Walkimar ; Ronconi, Célia Machado
  • Assuntos: Alkanolamine dimer ; CO2 absorption mechanism ; Density functional theory ; Non-aqueous solutions ; Zwitterionic carbonates
  • É parte de: Journal of CO2 utilization, 2022-07, Vol.61, p.102054, Article 102054
  • Descrição: In this work we revisited the mechanisms for CO2 absorption in pure alkanolamines (monoethanolamine, diethanolamine, 2 −amino−2 −methyl−1 −propanol, and ethylenediamine) and in their 30% (v/v) aqueous solution, leading to the corresponding carbonate or carbamate. Fourier-transform infrared and 13C nuclear magnetic resonance spectroscopies strongly suggest that in the aqueous medium the main product is carbamate, whereas in the pure alkanolamines or in an acetonitrile solution carbonate is formed. Density functional theory simulations indicate that when alkanolamine monomers are used, carbamic acid is the most stable product. On the contrary, alkanolamine dimers led mainly to a zwitterionic carbonate. The effect of the solvent was also studied showing that in aqueous medium alkanolamines react as monomers with CO2 to produce carbamates. In pure alkanolamines or in the presence of nonpolar solvents, the main species are the alkanolamine supramolecular dimers, which react with CO2 to form carbonates. [Display omitted] •Alkanolamine dimers react with CO2 to produce carbonate zwitterion.•Alkanolamine dimers are present in nonpolar solvents.•Nonpolar systems the reaction occurs by the hydroxyl group of the alkanolamine.•The water plays an important role to determine the final product.
  • Editor: Elsevier Ltd
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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