A Path Sampling Study of Ru-Hydride-Catalyzed H Hydrogenation of Ethylene.
The article reports on a molecular dynamics and path sampling study of a catalytic cycle to resolve the nature of a ruthenium dihydride intermediate for ethylene dehydrogenation. The ethylene insertion process using path sampling were harvested. The trajectories provide a range of vibrational energy...
| Publicado en: | Journal of the American Chemical Society Vol. 130; no. 23; pp. 7218 - 7220 |
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| Autores principales: | , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
6/11/2008
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| Sumario: | The article reports on a molecular dynamics and path sampling study of a catalytic cycle to resolve the nature of a ruthenium dihydride intermediate for ethylene dehydrogenation. The ethylene insertion process using path sampling were harvested. The trajectories provide a range of vibrational energy distributions which reflect the localization of kinetic energy. |
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