Journal article

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

Abstract

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..

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