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DFT calculations on the role of base in the reaction between CO2 and monoethanolamine / Jae-Goo Shim in Industrial & engineering chemistry research, Vol. 48 N°4 (Février 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N°4 (Février 2009) . - p. 2172–2178 Titre : DFT calculations on the role of base in the reaction between CO2 and monoethanolamine Type de document : texte imprimé Auteurs : Jae-Goo Shim, Auteur ; Jun-Han Kim, Auteur ; Young H. Jhon, Auteur Année de publication : 2009 Article en page(s) : p. 2172–2178 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : DFT  calculations  Polarizable  continuum  model  CO2  Monoethanolamine Résumé : DFT calculations using a PCM solvation model were carried out to examine the reaction pathways for the formation of carbamate from CO2 and monoethanolamine (MEA) in the presence of an additional proton acceptor, MEA or H2O. In both cases, the zwitterionic species [HO(CH2)2NH2+—COO−] has a lower energy than the reactants. Proton transfer from the zwitterionic species to the base (MEA) produced a carbamate product with an accompanying gradual decrease in energy. However, a similar process for the water case resulted in an implausible increase in energy, which suggests that MEA is suitable as a base but H2O is not. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800684a [article] DFT calculations on the role of base in the reaction between CO2 and monoethanolamine [texte imprimé] / Jae-Goo Shim, Auteur ; Jun-Han Kim, Auteur ; Young H. Jhon, Auteur . - 2009 . - p. 2172–2178. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N°4 (Février 2009) . - p. 2172–2178 Mots-clés : DFT  calculations  Polarizable  continuum  model  CO2  Monoethanolamine Résumé : DFT calculations using a PCM solvation model were carried out to examine the reaction pathways for the formation of carbamate from CO2 and monoethanolamine (MEA) in the presence of an additional proton acceptor, MEA or H2O. In both cases, the zwitterionic species [HO(CH2)2NH2+—COO−] has a lower energy than the reactants. Proton transfer from the zwitterionic species to the base (MEA) produced a carbamate product with an accompanying gradual decrease in energy. However, a similar process for the water case resulted in an implausible increase in energy, which suggests that MEA is suitable as a base but H2O is not. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800684a