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A Theoretical Study of the Kinetics of the Benzylperoxy Radical Isomerization

✍ Scribed by Canneaux, Sébastien; Louis, Florent; Ribaucour, Marc; Minetti, Rodolphe; El Bakali, Abderrahman; Pauwels, Jean-François

Book ID
126013661
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
182 KB
Volume
112
Category
Article
ISSN
1089-5639

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## Abstract This theoretical study was held with purpose to explore fragmentation and isomerization pathways of ethyltoluene radical cation. B3LYP level of theory with 6‐31G(d) and 6‐311++G(df,p) basis sets was used to calculate potential energy surface of __o__‐, __m__‐, and __p__‐isomers. Single‐