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A theoretical study of the geometry of the first triplet of acetaldehyde and of its fragmentation into free radicals

✍ Scribed by J.A. Altmann; T.A.M. Doust; A.D. Osborne

Book ID
107732499
Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
361 KB
Volume
69
Category
Article
ISSN
0009-2614

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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‐