| DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst. | |
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MedLine Citation:
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PMID: 19484276 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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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. |
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Authors:
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Frans T I Marx; Johan H L Jordaan; Hermanus C M Vosloo |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't Date: 2009-05-31 |
Journal Detail:
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Title: Journal of molecular modeling Volume: 15 ISSN: 0948-5023 ISO Abbreviation: J Mol Model Publication Date: 2009 Nov |
Date Detail:
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Created Date: 2009-09-16 Completed Date: 2010-02-03 Revised Date: 2013-03-15 |
Medline Journal Info:
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Nlm Unique ID: 9806569 Medline TA: J Mol Model Country: Germany |
Other Details:
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Languages: eng Pagination: 1371-81 Citation Subset: IM |
Affiliation:
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Catalysis and Synthesis Research Group, Chemical Resource Beneficiation Focus Area, North-West University, Potchefstroom, South Africa. |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Alkenes
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chemistry* Catalysis Cyclization Electrons Isomerism Models, Chemical* Organometallic Compounds / chemistry* Reproducibility of Results Rotation Software Transition Elements / chemistry |
| Chemical | |
Reg. No./Substance:
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0/Alkenes; 0/Organometallic Compounds; 0/Transition Elements; E5VK21B9RC/1-octene |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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