Theoretical calculations of silica supported Mo2(η3-C3H5)4 species

Beulah Griffe; Anibal Sierraalta; Fernando Ruette; Joaquin L. Brito

doi:10.1016/S0166-1280(03)00011-3

Theoretical calculations of silica supported Mo₂(η³-C₃H₅)₄ species

Beulah Griffe, Anibal Sierraalta, Fernando Ruette, Joaquin L. Brito

Instituto Venezolano de Investigaciones Científicas

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

8 Citas (Scopus)

Resumen

Two models are studied for the anchored system Mo₂(η³-C ₃H₅)₄/SiO₂: united model (UM) and separated model (SM). Total energies, bond orders, diatomic energies, and parametric diatomic binding energies of selected bonds were calculated for Si₈O₂₄H₁₆, Mo₂(η³-C₃H₅)₄, and Mo₂(η³-C₃H₅) ₄/Si₈O₂₄H₁₆ systems, using a CNDO-UHF parametrical method. From the energetic viewpoint, UM is more stable than SM to explain the immobilizing of Mo₂(η³-C₃H₅)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.

Idioma original	Inglés
Páginas (desde-hasta)	59-70
Número de páginas	12
Publicación	Journal of Molecular Structure: THEOCHEM
Volumen	625
N.º	1-3
DOI	https://doi.org/10.1016/S0166-1280(03)00011-3
Estado	Publicada - 5 may. 2003
Publicado de forma externa	Sí

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title = "Theoretical calculations of silica supported Mo2(η3-C3H5)4 species",

abstract = "Two models are studied for the anchored system Mo2(η3-C 3H5)4/SiO2: united model (UM) and separated model (SM). Total energies, bond orders, diatomic energies, and parametric diatomic binding energies of selected bonds were calculated for Si8O24H16, Mo2(η3-C3H5)4, and Mo2(η3-C3H5) 4/Si8O24H16 systems, using a CNDO-UHF parametrical method. From the energetic viewpoint, UM is more stable than SM to explain the immobilizing of Mo2(η3-C3H5)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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AU - Sierraalta, Anibal

AU - Ruette, Fernando

AU - Brito, Joaquin L.

PY - 2003/5/5

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N2 - Two models are studied for the anchored system Mo2(η3-C 3H5)4/SiO2: united model (UM) and separated model (SM). Total energies, bond orders, diatomic energies, and parametric diatomic binding energies of selected bonds were calculated for Si8O24H16, Mo2(η3-C3H5)4, and Mo2(η3-C3H5) 4/Si8O24H16 systems, using a CNDO-UHF parametrical method. From the energetic viewpoint, UM is more stable than SM to explain the immobilizing of Mo2(η3-C3H5)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.

AB - Two models are studied for the anchored system Mo2(η3-C 3H5)4/SiO2: united model (UM) and separated model (SM). Total energies, bond orders, diatomic energies, and parametric diatomic binding energies of selected bonds were calculated for Si8O24H16, Mo2(η3-C3H5)4, and Mo2(η3-C3H5) 4/Si8O24H16 systems, using a CNDO-UHF parametrical method. From the energetic viewpoint, UM is more stable than SM to explain the immobilizing of Mo2(η3-C3H5)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.

KW - Anchored complex

KW - CNDO-UHF

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KW - Mo-allyl catalyst

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