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Reliable Theoretical Procedures for Calculating the Rate of Methyl Radical Addition to Carbon-Carbon Double and Triple Bonds

Gomez-Balderas, Rodolfo; Coote, Michelle; Henry, David; Radom, Leo

Description

Geometries, frequency factors, barriers, and reaction enthalpies have been calculated at a variety of levels of theory for methyl radical addition to CH2=CH2, CH2=CHCH3, CH≡CH and CH≡CCH3, with a view to selecting reliable computational procedures for

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
URI: http://hdl.handle.net/1885/86388
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp036375z

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