DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst
| Autor: | Frans T. I. Marx, Johan H. L. Jordaan, Hermanus C.M. Vosloo |
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| Rok vydání: | 2008 |
| Předmět: |
Molecular model
Rotation Electrons Alkenes Medicinal chemistry Catalysis Inorganic Chemistry chemistry.chemical_compound Transition metal Isomerism Computational chemistry Salt metathesis reaction Organometallic Compounds Transition Elements Physical and Theoretical Chemistry 1-Octene Group 2 organometallic chemistry Chemistry Organic Chemistry Reproducibility of Results Computer Science Applications Computational Theory and Mathematics Models Chemical Cyclization Density functional theory Software |
| Zdroj: | Journal of molecular modeling. 15(11) |
| ISSN: | 0948-5023 |
| Popis: | The productive self-metathesis reaction of 1-octene in the presence of the Phobcat precatalyst [RuCl(2)(Phoban-Cy)(2)(=CHPh)] using density functional theory was investigated and compared to the Grubbs 1 precatalyst [RuCl(2)(PCy(3))(2)(=CHPh)]. At the GGA-PW91/DNP level, the geometry optimization of all the participating species and the PES scans of the various activation and catalytic cycles in the dissociative mechanism were performed. The formation of the catalytically active heptylidene species is kinetically and thermodynamically favored, while the formation of trans-tetradecene is thermodynamically favored. |
| Databáze: | OpenAIRE |
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