Theoretical examination of the competitive decarboxylation and isomerization of acyloxy radicals
✍ Scribed by A. I. Ioffe; É. I. Troyanskii; G. I. Nikishin
- Book ID
- 112561912
- Publisher
- Springer
- Year
- 1987
- Tongue
- English
- Weight
- 234 KB
- Volume
- 36
- Category
- Article
- ISSN
- 1573-9171
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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‐