ArticleChemphyschem : a European journal of chemical physics and physical chemistry2025
Revisiting Reaction Mechanism of Regioselective Disulfide-Catalyzed Photocatalytic Aerobic Oxidative Cleavage of 1-Arylbutadienes: A Computational Study.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
A computational study of the regioselective aerobic oxidative cleavage of 1-arylbutadienes is carried out employing density functional theory and high-level coupled-cluster methods, such as coupled-cluster singles and doubles with perturbative triples [CCSD(T)]. The results demonstrate that the reaction proceeds either via the intramolecular reduction or dimerization of peroxyl radical. These findings are in contrast to a previously proposed mechanism that progresses via formation of the dioxetane ring. The computations further indicate that the homolysis of SS bond of diaryl disulfide derivatives cannot be achieved by irradiation with direct visible light under the reaction conditions due to the high bond dissociation energy.
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