| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9614613 | Journal of Molecular Catalysis A: Chemical | 2005 | 6 Pages |
Abstract
The chain transfer reaction pathways from ring-opened norbornene to ethylene and 1,4-dichloro-2-butene (DB) using (1,3-diphenyl-4,5-dihydroimidazol-2-ylidene) (PCy3)CI2Ru = CHPh catalyst (I) have been studied at B3LYP/LACVP** level of theory. The calculations show that compared to ethylene, DB binds less strongly to the 14 electron Ru-alkylidene catalyst to form the metallacycle. The activation energies found for both chain transfer reactions, if any, are very low making the kinetic factor to be of little importance.
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
Serguei Fomine, Joel Vargas Ortega, Mikhail A. Tlenkopatchev,