Abstract
AbstractThis 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 CH3 detachment from ethyl moiety of ethyltoluene radical cation, which is consistent with previous experimental studies. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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