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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

Description

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
URI: http://hdl.handle.net/1885/111386
Source: The journal of physical chemistry A
DOI: 10.1021/acs.jpca.6b00538

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