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Effect of Substituents on the Stability of Sulfur-Centered Radicals

DEGIRMENCI, ISA; Coote, Michelle


High-level ab initio calculations have been used to calculate the standard and inherent radical stabilities (RSEs) of a test set of 41 sulfur-centered radicals, chosen for their relevance in fields as diverse as combustion, atmospheric chemistry, polymer chemistry, and biochemistry. Radical stability was shown to be profoundly affected by substituents, varying over a 30 kcal mol(-1) range for the test set studied. Like carbon-centered radicals, substituent effects on sulfur-centered radical...[Show more]

CollectionsANU Research Publications
Date published: 2016-09-22
Type: Journal article
Source: The journal of physical chemistry. A
DOI: 10.1021/acs.jpca.6b08223
Access Rights: Open Access


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