Aqueous vertical ionization of organics

In an article just published in the Journal of Physical Chemistry B, Peter Tentscher reports on vertical ionization of small organic molecules in aqueous solution. This quantity, corresponding to the instantaneous ejection of an electron, provides a link between the electrochemistry (thermodynamics) and Marcus theory (kinetics) of single-electron oxidation of organics. In the environmental context, such oxidation processes are important elimination pathways of organic pollutants in surface water and in wastewater treatment. Together with our experimental collaborators, we report for aqueous vertical ionization energies for the model pollutants aniline, veratrole alcohol, and imidazole. Computational work carried out in our lab explained how vertical ionization energies vary between different compounds, as well as between gas phase and aqueous solution.