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.

中文翻译：

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基于P / N的沮丧路易斯对对芳香性促进的CO2捕集：理论研究。

持续释放到大气中的二氧化碳（CO2，一种常见的燃烧污染物）是造成大气温度升高的主要原因。因此，在过去的几十年中，二氧化碳封存一直是不可或缺的研究领域。另一方面，芳香性的概念通常用于设计化学反应，并且无金属的受阻路易斯对（FLP）已被证明是实现减少CO2的理想试剂。但是，在CO2捕集中同时考虑FLP和芳香性的问题较少。在这里，我们报告有关芳香性促进CO2活化的理论研究，涉及杂环戊二烯桥联的P / N-FLP。计算表明，呋喃和吡咯桥联的P / N-FLP可以使CO2在热力学和动力学上均具有良好的捕获性（活化能为5.4-7）。7 kcal mol-1）是由于过渡态和产物的芳族稳定所致。我们的发现可能为设计用于二氧化碳捕集的新型FLP开辟一条道路。