Critical Study of Local Reactivity Descriptors for Weak Interactions: Qualitative and Quantitative Analysis of Adsorption of Molecules in the Zeolite Lattice

Abstract

In the work described in this paper we have studied the adsorption of gaseous molecules inside the zeolite lattice using recently developed different reactivity descriptors. In particular, we have used Fukui function-based descriptors and local hard−soft acid−base (HSAB) principle for a quantitative and qualitative analysis. This represents the first case in which local HSAB principle has been used for quantitative description of weak adsorption cases.