The reduction of nitrogen oxides (NO_x), which is mainly mediated by metalloenzymes and metal complexes, is a critical process in the nitrogen cycle and environmental remediation. This Frontier article highlights the importance of density functional theory (DFT) calculations to gain mechanistic insights into nitrite (NO₂⁻) and nitric oxide (NO) reduction reactions facilitated by copper complexes by focusing on two key processes: the reduction of NO₂⁻ to NO by a monocopper complex, with special emphasis on the concerted proton–electron transfer, and the reduction of NO to N₂O by a dicopper complex, which involves N–N bond formation, N₂O₂ isomerization, and N–O bond cleavage. These findings underscore the utility of DFT calculations in unraveling complicated reaction mechanisms and offer a foundation for future research aimed at improving the reactivity of transition metal complexes in NO_x reduction reactions.

中文翻译：

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涉及铜络合物的 NOx 还原反应的机理研究：鼓励 DFT 计算


氮氧化物 （NO_x） 的还原主要由金属酶和金属络合物介导，是氮循环和环境修复的关键过程。这篇 Frontier 文章强调了密度泛函理论 （DFT） 计算的重要性，通过关注两个关键过程，获得对铜配合物促进的亚硝酸盐 （NO₂⁻） 和一氧化氮 （NO） 还原反应的机理见解：单铜配合物将 NO₂⁻ 还原为 NO，特别强调协同质子-电子转移， 以及通过二铜络合物将 NO 还原为 N₂O，这涉及 N-N 键的形成、N₂O₂ 异构化和 N-O 键裂解。这些发现强调了 DFT 计算在解开复杂反应机理方面的效用，并为旨在提高过渡金属络合物在 NO_x 还原反应中的反应性的未来研究提供了基础。