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The o-, m-, and p-benzyne radical cations: a theoretical study

✍ Scribed by Li, Hua; Huang, Ming-Bao

Book ID
111980242
Publisher
Royal Society of Chemistry
Year
2008
Tongue
English
Weight
166 KB
Volume
10
Category
Article
ISSN
1463-9076

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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‐