A. A. Kubasov, L. Ye. Kitayev, S. V. Malyshev, Yu. V. Novakovskaya The quantum-chemical estimation of the effect of phosphorus atoms on the electron acceptor properties of aluminum- and boron-containing zeolite clusters Abstract The effect of phosphorus atom introduced in a zeolite cluster involving 10 silicon and aluminum atoms on the state of active catalytic structure sites is estimated. Zeolite clusters modified with boron are also considered. Electron density redistribution upon the zeolite modification with boron and phosphorus, as well as upon the coordination of probe water and ammonia molecules to the clusters is analyzed. Bond energies of water or ammonia molecules coordinated to and acceptor sites of phosphorus-containing zeolites are estimated. Experimentally discovered changes in the acidic properties of zeolites resulting from accompanying their modification with boron and phosphorus are interpreted.
Copyright (C) Chemistry Dept., Moscow State University, 2002 |
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