Frustrated Lewis Pairs (FLPs) are a prominent class of substances capable of activation of small molecules. Albeit several experimental and theoretical studies devoted to the activation of greenhouse gases were recently published, activation of N₂O are yet scarce. In present study we employed Density Functional Theory based metadynamics to reconstruct the Free Energy Landscape of the activation of N₂O by the model [t-Bu₃P][B(C₆F₅)₃] FLP. Similarly to the mechanism observed in the activation of CO₂, Lewis acid promotes the thermodynamic requirements of the reaction by stabilizing key intermediates. Regioselectivity of the activation of N₂O as well as the effect of phosphine basicity are also discussed.

沮丧的路易斯对（FLP）是一类能够激活小分子的重要物质。尽管最近发表了一些有关温室气体活化的实验和理论研究，但N ₂ O的活化仍很稀少。在本研究中，我们采用基于密度泛函理论的元动力学来通过模型[ t -Bu ₃ P] [B（C ₆ F ₅）₃ ] FLP重构N ₂ O活化的自由能态。类似于在CO ₂活化中观察到的机理路易斯酸通过稳定关键中间体来提高反应的热力学要求。还讨论了N ₂ O活化的区域选择性以及膦碱的影响。