Department of Chemistry, Faculty of Science, The Hashemite University, P.O. Box 330127, Zarqa 13133, Jordan.
Department of Chemistry, Faculty of Science, The University of Jordan, Amman 11942, Jordan.
Org Biomol Chem. 2021 May 5;19(17):3873-3881. doi: 10.1039/d1ob00180a.
Although alkanolamines have been systematically utilized for CO2 capture, intensive research efforts are still required to ultimately design more efficient CO2 sorbents with appropriate sorption characteristics. In this article, we have explored a series of diamine-tetraamido macrocyclic molecules with different organic linkers, namely, pyridine, phenylene, pyrrole, furan, and thiophene, for the titled purpose using quantum chemical calculations. The optimized structures of the sequestration reaction revealed the formation of a carbamate anion within the macrocyclic cavity that was stabilized through several intramolecular interactions compared to parent amines. The reaction thermodynamics indicated that the macrocyclic compounds with pyridine, pyrrole and furan can effectively capture CO2. The results highlight the potential application of macrocyclic structures as efficient CO2 capturing agents.
尽管烷醇胺已被系统地用于 CO2 捕获，但仍需要进行大量研究工作，最终设计出具有适当吸附特性的更高效 CO2 吸附剂。在本文中，我们使用量子化学计算方法，探索了一系列带有不同有机连接基团的二胺-四氨大环分子，即吡啶、亚苯基、吡咯、呋喃和噻吩，用于这一目的。捕获反应的优化结构揭示了在大环空腔内形成了氨基甲酸阴离子，与母体胺相比，它通过几种分子内相互作用得到稳定。反应热力学表明，带有吡啶、吡咯和呋喃的大环化合物可以有效地捕获 CO2。研究结果突出了大环结构作为高效 CO2 捕获剂的潜在应用。
