Mechanistic Studies of Oxygen-Atom Transfer (OAT) in the Homogeneous Conversion of N2O by Ru Pincer Complexes

• Published in: Inorganics Vol. 10; no. 6; p. 69
• Main Authors: Liang, Guangchao, Zhang, Min, Webster, Charles Edwin
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 01.06.2022
• Subjects: Activation energy; Catalysts; Catalytic converters; Computation; Constraining; Conversion; Density functional theory; DFT mechanism; Free energy; Geometry; Gibbs free energy; Hydrogen bonds; Nitrous oxide; Oxygen; oxygen-atom transfer; Protons; Ru-H

As the overall turnover-limiting step (TOLS) in the homogeneous conversion of N2O, the oxygen-atom transfer (OAT) from an N2O to an Ru-H complex to generate an N2 and Ru-OH complex has been comprehensively investigated by density functional theory (DFT) computations. Theoretical results show that th...