The quantum-chemical estimation of the effect of phosphorus atoms on the electron acceptor properties of aluminum- and boron-containing zeolite clusters

The effect of a phosphorus atom introduced in a zeolite cluster involving ten silicon and aluminum atoms on the state of active catalytic structure sites is estimated. Zeolite clusters modified with boron are also considered. The effect of the electron density redistribution upon zeolite modification with boron and phosphorus, as well as the effect upon the coordination of probe water and ammonia molecules to the clusters, is analyzed. The bond energies of water or ammonia molecules coordinated to acceptor sites of phosphorus-containing zeolites are estimated. Experimentally discovered changes in the acidic properties of zeolites resulting from their modification with boron and phosphorus are interpreted.