Xen clusters in the alpha cages of zeolite KA

We have observed the individual signals of the Xen clusters (n=1–5) trapped in the alpha cages of zeolite KA. The 129Xe NMR chemical shift of each cluster in zeolite KA is larger than that of the corresponding Xen cluster in zeolite NaA. The temperature dependence of the chemical shifts of the clusters vary systematically with cluster size as they do in NaA, but the change of the temperature coefficients with n is somewhat more pronounced for Xen in the cages of KA than in NaA. The Xen chemical shifts and their variation with temperature are reproduced by the grand canonical Monte Carlo (GCMC) simulations. GCMC simulations of the distribution of the Xe atoms among the alpha cages in KA provide the fractions of cages containing n Xe atoms which agree reasonably well with the observed equilibrium distributions. The characteristics of Xe distribution and chemical shifts in KA are compared with that in NaA.