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Methyl radical addition to C=S double bonds: Kinetic versus thermodynamic preferences

Coote, Michelle; Wood, Geoffrey; Radom, Leo

Description

Barriers and enthalpies for methyl radical addition to both the C- and S-centers of CH2=S, CH3CH=S, and (CH3)2C=S, and for the methyl-transfer reactions that interconvert the S-centered and C-centered radical products have been calculated via a variety of high-level ab initio molecular orbital procedures, including variants of the CBS, G3, G3-RAD, and W1 methods. An extensive assessment of the performance of the various theoretical procedures has been carried out. One of the important...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
URI: http://hdl.handle.net/1885/94254
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp0267656

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