Unveiling New Isomers and Rearrangement Routes on the C7H8 Potential Energy Surface
Ugo Jacovella, Gabriel da Silva, Evan J Bieske
JOURNAL OF PHYSICAL CHEMISTRY A | AMER CHEMICAL SOC | Published : 2019
The unimolecular reactions of C7H8+ radical cations are among those most studied by mass spectrometry, especially the rearrangement of toluene and cycloheptatriene molecular ions, which are directly connected to the formation of benzylium and tropylium cations. This study reveals important new isomers and isomerization pathways on the C7H8+ potential energy surface, through the application of gas-phase electronic photodissociation spectroscopy in conjunction with ab initio calculations. Presented are the first gas-phase vibrationally resolved electronic spectra of the o-isotoluene, norcaradiene, bicyclo[3.2.0]hepta-2,6-diene radical cations, and ring-opened products from cyclic C7H8+ species..View full abstract
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Awarded by Australian Research Council Discovery Project
Awarded by Swiss National Science Foundation
This work was supported by the Australian Research Council Discovery Project (Grants DP150101427 and DP160100474) and Future Fellowship (Grant FT130101304) schemes. U.J. acknowledges support from the Swiss National Science Foundation (Grant P2EZP2_178429).