TY - JOUR
T1 - Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol
T2 - A significant role of water molecule
AU - Aso, Daiki
AU - Orimoto, Yuuichi
AU - Higashino, Makoto
AU - Taniguchi, Ikuo
AU - Aoki, Yuriko
N1 - Funding Information:
The authors would like to thank Hisashi Yamauchi, Academic Research and Industrial Collaboration Management Office of Kyushu University for helpful discussions. This study was supported by the JSPS / MEXT (KAKENHI, Grant Nos. JP23245005 , JP25810103 , JP15KT0146 , JP16K08321 , JP16KT0059 , JP20H00588 , and JP21K12014 ) and JST-CREST . All the calculations were performed on Linux PC systems in our laboratory and high-performance computing systems at the Research Institute for Information Technology at Kyushu University.
Funding Information:
The authors would like to thank Hisashi Yamauchi, Academic Research and Industrial Collaboration Management Office of Kyushu University for helpful discussions. This study was supported by the JSPS/MEXT (KAKENHI, Grant Nos. JP23245005, JP25810103, JP15KT0146, JP16K08321, JP16KT0059, JP20H00588, and JP21K12014) and JST-CREST. All the calculations were performed on Linux PC systems in our laboratory and high-performance computing systems at the Research Institute for Information Technology at Kyushu University.
Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2021/11/16
Y1 - 2021/11/16
N2 - 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 CO2 interaction mechanism of AEEA. Herein, we examined the possible reactions between CO2 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 CO2 were affected by the hydronium (H3O+) generated during the two-proton transfer, which stabilized the structure in the transition state. This effect lowered the activation energy and promoted CO2 interactions.
AB - 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 CO2 interaction mechanism of AEEA. Herein, we examined the possible reactions between CO2 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 CO2 were affected by the hydronium (H3O+) generated during the two-proton transfer, which stabilized the structure in the transition state. This effect lowered the activation energy and promoted CO2 interactions.
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U2 - 10.1016/j.cplett.2021.139070
DO - 10.1016/j.cplett.2021.139070
M3 - Article
AN - SCOPUS:85116060549
SN - 0009-2614
VL - 783
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 139070
ER -