Linked Life Data

19484276

Source:http://linkedlifedata.com/resource/pubmed/id/19484276

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11
pubmed:dateCreated
2009-9-16
pubmed:abstractText
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.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Nov
pubmed:issn
0948-5023
pubmed:author
pubmed:issnType
Electronic
pubmed:volume
15
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1371-81
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst.
pubmed:affiliation
Catalysis and Synthesis Research Group, Chemical Resource Beneficiation Focus Area, North-West University, Potchefstroom, South Africa.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't