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DFT calculations on the role of base in the reaction between CO2 and monoethanolamine

Jae-Goo Shim, Auteur ; Jun-Han Kim, Auteur ; Young H. Jhon, Auteur |

Dans Industrial & engineering chemistry research (Vol. 48 N°4, Février 2009)

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 zw[...]

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