Abstract
Production of C7H7+ from toluene molecular ion (TOL•+) was studied using mass-analyzed ion kinetic energy spectrometry. The kinetic energy release distribution (KERD) was determined, which showed that both benzylium (Bz+) and tropylium (Tr+) ions were produced from TOL•+. The interconversion between the molecular ions of toluene and cycloheptatriene prior to the dissociations was confirmed. Ab initio calculations at the HF/6-31G** and G2(MP2,SVP) levels were carried out for some important chemical species. The KERD in the Bz+ channel was calculated using the statistical phase space theory, while classical trajectory calculations were done to obtain the theoretical KERD in the Tr+ channel. The Tr+/Bz+ branching ratio determined by analyzing the experimental KERD was much larger than reported previously.
Published Version
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