A density functional theory study was carried out to investigate the reduction mechanisms of NO to N2O using a dicopper complex reported by Zhang and coworkers (J. Am. Chem. Soc., 2019, 141, 10159–10164). The reaction mechanism consists of three steps: N–N bond formation, isomerization of the resultant N2O2 moiety, and cleavage of the N–O bond.
Y. Kametani, T. Abe, K. Yoshizawa and Y. Shiota, Dalton Trans., 2022, 51, 5399 DOI: 10.1039/D2DT00275B
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