Mechanistic studies of NOx reduction reactions involving copper complexes: encouragement of DFT calculations.

Autor: Kametani, Yohei, Shiota, Yoshihito
Zdroj: Dalton Transactions: An International Journal of Inorganic Chemistry; 12/28/2024, Vol. 53 Issue 48, p19081-19087, 7p
Abstrakt: The reduction of nitrogen oxides (NOx), 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 NOx reduction reactions. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index