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Comparison of Thiyl, Alkoxyl, and Alkyl Radical Addition to Double Bonds: The Unusual Contrasting Behavior of Sulfur and Oxygen Radical Chemistry

Degirmenci, Isa; Coote, Michelle


High-level ab initio calculations have been used to compare prototypical thiyl, alkoxyl, and alkyl radical addition reactions. Thiyl radical addition to the sulfur center of thioketones is exothermic and rapid, occurring with negative enthalpic barriers and only weakly positive Gibbs free energy barriers. In stark contrast, alkoxyl radical addition to the oxygen center of ketones is highly endothermic and occurs with very high reaction barriers, though these are also suppressed. On the basis of...[Show more]

CollectionsANU Research Publications
Date published: 2016-03-17
Type: Journal article
Source: The journal of physical chemistry A
DOI: 10.1021/acs.jpca.6b00538
Access Rights: Open Access


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