Mechanistic study on reduction of nitric oxide to nitrous oxide using a dicopper complex.

Yohei Kametani Tsukasa Abe Kazunari Yoshizawa Yoshihito Shiota

Published in: Dalton transactions (Cambridge, England : 2003) (2022)

A density functional theory study was carried out to investigate the reduction mechanisms of NO to N 2 O 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 N 2 O 2 moiety, and cleavage of the N-O bond.

Keyphrases

density functional theory
nitric oxide
molecular dynamics
dna binding
electron transfer