Computational Study of the Chemistry of 3-Phenylpropyl Radicals
نویسندگان
چکیده
منابع مشابه
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 hi...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2011
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp112257u