The basicity of oxygen atoms in the framework of different exchanged zeolites (Li+, Na+, K+, Rb+, and Cs+) environments was analyzed using an empirical local reactivity index defined in terms of global and local density of states (DOS) for an arbitrary bandwidth. It was found that the Fukui function computed from frontier orbital gives a poor description of the reactivity of exchanged zeolites. The empirical reactivity index correctly described the local reactivity in each individual system and also provided the correct order of basicity of alkaline-exchanged zeolites.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry