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Theoretical study of the fragmentation and isomerization of ethyltoluene radical cations

✍ Scribed by Guzel G. Garifzianova; Grigorii M. Khrapkovskii

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
856 KB
Volume
112
Category
Article
ISSN
0020-7608

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✦ Synopsis

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‐point energies calculations were carried out using CCSD//B3LYP/6‐31G(d). It was found that methyl loss from these seven‐membered ring ions requires less energy than either ring methyl loss or direct CH~3~ detachment from ethyl moiety of ethyltoluene radical cation, which is consistent with previous experimental studies. Β© 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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