Modelling reaction kinetics of distonic radical ions: a systematic investigation of phenyl-type radical addition to unsaturated hydrocarbons

Abstract

Gas phase ion-molecule reactions are central to chemical processes across many environments. A feature of many of these reactions is an inverse relationship between temperature and reaction rate arising from a submerged barrier (an early reaction barrier that is below the energy of the separated reactants), which often arises due to a stable pre-reactive complex. While the thermodynamics and kinetics of many ion-molecule reactions have been extensively modelled, the reaction kinetics of ion-molecule reactions involving radical ions are less explored. In this investigation, the target reactions involve distonic radical ions, where the charge and radical moieties are separated within the molec..