Electronic structure calculations are used to derive thermodynamics data for the reaction Q + H2 → QH + H, where Q is a spin- radical. Data are obtained both for the gas and aqueous phase. Analysis of scaled relative free energy- and enthalpy changes for a set of 29 radicals inspires introduction of a radicalicity scale. This scale offers a simple measure of the reactivities of the different radicals.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry