Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol: A significant role of water molecule

Daiki Aso, Yuuichi Orimoto, Makoto Higashino, Ikuo Taniguchi, Yuriko Aoki

研究成果: Contribution to journalArticle査読

抄録

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.

本文言語英語
論文番号139070
ジャーナルChemical Physics Letters
783
DOI
出版ステータス出版済み - 11 16 2021

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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