Phenolic Hydrogen Transfer by Molecular Oxygen and Hydroperoxyl Radicals. Insights into the Mechanism of the Anthraquinone Process.

ABSTRACT: Hydrogen atom transfer (HAT) by ³O₂ and HO₂^• from arenols (ArOH), aryloxyls (ArO^•), their tautomers (ArH), and auxiliary compounds has been investigated by means of CBS-QB3 computations. With ³O₂, excellent linear correlations have been found between the activation enthalpy and the overall reaction enthalpy. Different pathways have been discerned for HATs involving OH or CH moieties. The results for ArOH + HO₂^• → ArO^• + H₂O₂ neither afford a linear correlation nor agree with the experiment. The precise mechanism for the liquid-phase autoxidation of anthrahydroquinone (AnH₂Q) appears to be not fully understood. A kinetic analysis shows that the HAT b

SUBMITTER: Korth HG 

PROVIDER: S-EPMC7040920 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature