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Effects of chemical structure on the thermodynamic efficiency of radical chain carriers for organic synthesis

Lin, Ching-Yeh; Peh, Jessie; Coote, Michelle


The chain carrier index (CCI), defined as the ratio of the bond dissociation free energies (BDFE) of corresponding chain carrier halides and hydrides, is proposed as a measure of the thermodynamic efficiency of chain carriers for radical dehalogenation. The larger this value is relative to the corresponding value of the organic substrate, the more thermodynamically efficient the process. The chloride and bromide CCIs were evaluated at the G3(MP2)-RAD(〈) level of theory for 120 different...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Journal of Organic Chemistry
DOI: 10.1021/jo102368v


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