Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol: A significant role of water molecule
Chemical Physics Letters, ISSN: 0009-2614, Vol: 783, Page: 139070
2021
- 6Citations
- 11Captures
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Article Description
Recently, 2-(2-aminoethylamino)ethanol (AEEA) has attracted significant attention owing to its higher interaction performance than that of other amines. In this study, we theoretically investigate the CO 2 interaction mechanism of AEEA. Herein, we examined the possible reactions between CO 2 and AEEA and found that two-proton transfer occurred via water. Results suggest that the hydroxyl group and the secondary amine play an important role in the capture of water molecules. Additionally, we found that AEEA and CO 2 were affected by the hydronium (H 3 O + ) generated during the two-proton transfer, which stabilized the structure in the transition state. This effect lowered the activation energy and promoted CO 2 interactions.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0009261421007533; http://dx.doi.org/10.1016/j.cplett.2021.139070; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85116060549&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0009261421007533; https://dx.doi.org/10.1016/j.cplett.2021.139070
Elsevier BV
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