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Theoretical study of the HNS+/HSN+ radical cations

✍ Scribed by S Ben Yaghlane; S Lahmar; N Jaidane; Z Ben Lakhdar; G Chambaud; P Rosmus; J.M Robbe; A Spielfiedel

Book ID
114141762
Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
178 KB
Volume
577
Category
Article
ISSN
0166-1280

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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‐