Mechanistic insight into the CO2 capture by amidophosphoranes: interplay of the ring strain and the trans influence determines the reactivity of the frustrated Lewis pairs.
Mechanistic insight into the CO2 capture by amidophosphoranes: interplay of the ring strain and the trans influence determines the reactivity of the frustrated Lewis pairs.
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DOI：
10.1002/asia.201300864
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发表时间：
2013-09
期刊：
影响因子：
--
通讯作者：
Jun Zhu;Ke An
中科院分区：
文献类型：
--
作者：
Jun Zhu;Ke An
二氧化碳的捕获由于其作为温室气体对全球变暖和气候变化的贡献而引起越来越多的关注。作为过渡金属基化学和催化的替代策略，阻挫刘易斯对已被开发用于在温和条件下有效地隔离CO2。然而，CO2螯合与amidophosphoranes的机制仍然不清楚。在此，我们提出了一个深入的密度泛函理论研究的一系列酰胺磷烷。我们的研究结果表明，环应变和反式影响的相互作用决定的反应性，从而开辟了一个新的途径，挫折刘易斯对CO2捕获的设计。
CO2 capture has attracted increasing attention owing to its contribution to global warming and climate change as a greenhouse gas. As an alternative strategy to transition-metal-based chemistry and catalysis, frustrated Lewis pairs have been developed to sequester CO2 efficiently under mild conditions. However, the mechanism of CO2 sequestration with amidophosphoranes remains unclear. Herein, we present a thorough density functional theory study on a series of amidophosphoranes. Our results reveal that the interplay of the ring strain and the trans influence determines the reactivities, thus opening a new avenue to the design of frustrated Lewis pairs for CO2 capture.