Identifying isomers of peroxy radicals in the gas phase: 1-C3H7O2vs. 2-C3H7O2

Abstract

The two isomers of the propylperoxy radical 1-C₃H₇O₂ and 2-C₃H₇O₂, together with their individual rotamers, are identified and assigned by threshold photoelectron spectroscopy with the aid of high-level theoretical computations, from which their accurate adiabatic ionization energies are derived. This study paves the way to probing elusive peroxy radicals and their isomers in advanced mass spectrometry analysis of combustion and atmospheric reactions.