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Carbon dioxide (CO2, a common combustion pollutant) releasing continuously into the atmosphere is primarily responsible for the rising atmospheric temperature. Therefore, CO2 sequestration has been an indispensable area of research for the past several decades. On the other hand, the concept of aromaticity is often employed in designing chemical reactions and metal‐free frustrated Lewis pairs (FLPs) have proved ideal reagents to achieve CO2 reduction. However, considering FLP and aromaticity together is less developed in CO2 capture. Here we report theoretical investigations on the aromaticity‐promoted CO2 activation, involving heterocyclopentadiene‐bridged P/N‐FLPs. The calculations reveal that furan‐ and pyrrole‐bridged P/N‐FLPs can make CO2 capture both thermodynamically and kinetically favorable (with activation energies of 5.4–7.7 kcal mol?1) due to the aromatic stabilization of the transition states and products. Our findings could open an avenue to the design of novel FLPs for CO2 capture. 相似文献
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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. 相似文献
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