TY - JOUR
T1 - Molecular dynamics simulation of metal porphyrin complex encapsulated in zeolite
AU - Sato, Takeshi
AU - Sugao, Keiji
AU - Oumi, Yasunori
AU - Vetrivel, Rajappan
AU - Chatterjee, Maya
AU - Chatterjee, Abhijit
AU - Kubo, Momoji
AU - Stirling, Andras
AU - Fahmi, Adil
AU - Miyamoto, Akira
PY - 1997/10
Y1 - 1997/10
N2 - Molecular dynamics (MD) simulation was applied to study the configuration of metal (Mg, Co, Fe) porphyrin complexes encapsulated in Y-type (USY, NaY) zeolites. In absence of exchanged cations the metal center interacts with framework oxygen atoms and a low catalytic activity of the porphyrin-zeolite system is expected. However, in presence of exchanged cations, which interact with framework oxygen atoms, the metal center is available to interact with reactants and a good catalytic activity of the porphyrin-zeolite system is expected.
AB - Molecular dynamics (MD) simulation was applied to study the configuration of metal (Mg, Co, Fe) porphyrin complexes encapsulated in Y-type (USY, NaY) zeolites. In absence of exchanged cations the metal center interacts with framework oxygen atoms and a low catalytic activity of the porphyrin-zeolite system is expected. However, in presence of exchanged cations, which interact with framework oxygen atoms, the metal center is available to interact with reactants and a good catalytic activity of the porphyrin-zeolite system is expected.
KW - Metal porphyrin complex
KW - Molecular dynamics simulation
KW - Zeolite
UR - http://www.scopus.com/inward/record.url?scp=0031251261&partnerID=8YFLogxK
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U2 - 10.1016/S0169-4332(97)00210-9
DO - 10.1016/S0169-4332(97)00210-9
M3 - Article
AN - SCOPUS:0031251261
SN - 0169-4332
VL - 119
SP - 346
EP - 350
JO - Applied Surface Science
JF - Applied Surface Science
IS - 3-4
ER -