Can we enhance diradical character using interaction with stoichiometric surfaces of ionic oxides? A theoretical investigation using chemical indices

Abstract

Chemical indices are effective tools for examining the functions and reactivities of stable radical species. In this study, we formulated an approximation to estimate chemical indices using electron density. Theoretical investigations using the developed scheme revealed that surface interactions can tune chemical indices and that the diradical character was enhanced by weak adsorption onto ionic solids with charge–dipole interactions.