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Theoretical study of the isomeric cyclopropylidenemethyl and 1-cyclobutenyl cations, unusually stable vinyl cations

✍ Scribed by Apeloig, Yitzhak; Collins, John B.; Cremer, Dieter; Bally, Thomas; Haselbach, Edwin; Pople, John A.; Chandrasekhar, Jayaraman; Schleyer, Paul V. R.

Book ID
120282169
Publisher
American Chemical Society
Year
1980
Tongue
English
Weight
762 KB
Volume
45
Category
Article
ISSN
0022-3263

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Theoretical study of the fragmentation a
Theoretical study of the fragmentation and isomerization of ethyltoluene radical cations
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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‐