Abstract
Two models are studied for the anchored system Mo 2( η 3-C 3H 5) 4/SiO 2: united model (UM) and separated model (SM). Total energies, bond orders, diatomic energies, and parametric diatomic binding energies of selected bonds were calculated for Si 8O 24H 16, Mo 2( η 3-C 3H 5) 4, and Mo 2( η 3-C 3H 5) 4/Si 8O 24H 16 systems, using a CNDO–UHF parametrical method. From the energetic viewpoint, UM is more stable than SM to explain the immobilizing of Mo 2( η 3-C 3H 5) 4 on silica. It is observed Mo–H interaction that leads to C–H activation. These results support several features of the generally accepted mechanism for olefin metathesis. An interpretation of these theoretical results was carried by comparing with PAS–FTIR, 1H and 13C solid-state NMR, and XPS trends.
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