Computational study of the chemistry of 3-phenylpropyl radicals
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]
|Collections||ANU Research Publications|
|Source:||Journal of Physical Chemistry A|
|01_Modglin_Computational_study_of_the_2011.pdf||1.46 MB||Adobe PDF|
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