Understanding Dioxygen Activation in the Fe(III)-Promoted Oxidative Dehydrogenation of Amines: A Computational Study

Understanding Dioxygen Activation in the Fe(III)-Promoted Oxidative Dehydrogenation of Amines: A Computational Study

Hydrogenation and dehydrogenation reactions are fundamental in chemistry and essential for all living organisms. We employ density functional theory (DFT) to understand the reaction mechanism of the oxidative dehydrogenation (ODH) of the pyridyl-amine complex [Fe<sup>III</sup>L<sup>...

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Main Authors: Ricardo D. Páez-López, Miguel Á. Gómez-Soto, Héctor F. Cortés-Hernández, Alejandro Solano-Peralta, Miguel Castro, Peter M. H. Kroneck, Martha E. Sosa-Torres
Format: Article
Language:English
Published: MDPI AG 2025-01-01
Series:Inorganics
Subjects:
oxidative dehydrogenation
hydrogen atom transfer
density functional theory
nitrogen radical
dioxygen activation
regio-selective C-H cleavage
Online Access:https://www.mdpi.com/2304-6740/13/1/22
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