MOLECULAR-DYNAMICS SIMULATION OF METAL PORPHYRIN COMPLEX ENCAPSULATEDIN ZEOLITE

Molecular dynamics (MD) simulation was applied to study the configurat ion of metal (Mg, Co, Fe) porphyrin complexes encapsulated in Y-type ( USY, NaY) zeolites. In absence of exchanged cations the metal center i nteracts with framework oxygen atoms and a low catalytic activity of t he porphyrin-zeolite system is expected. However, in presence of excha nged cations, which interact with framework oxygen atoms, the metal ce nter is available to interact with reactants and a good catalytic acti vity of the porphyrin-zeolite system is expected. (C) 1997 Elsevier Sc ience B.V.