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Computational study of the chemistry of 3-phenylpropyl radicals

Modglin, James D.; Dunham, Jason C.; Gibson, Chad W.; Lin, Ching-Yeh; Coote, Michelle; Poole, James S.

Description

Density functional theory (DFT) and G3-type (G3(MP2)-RAD) composite calculations were performed on a series of substituted 3-phenylpropyl radicals, to determine the relative importance of fragmentation and cyclization reactions in the chemistry of such species. Our studies indicate that cyclization is generally the more important of these reactions, with exceptions where fragmentation yields highly stabilized benzylic species. The energetic barriers for the cyclization reactions (enthalpies of...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
URI: http://hdl.handle.net/1885/61352
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp112257u

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