Linked Life Data

17002398

Source:http://linkedlifedata.com/resource/pubmed/id/17002398

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
39
pubmed:dateCreated
2006-9-27
pubmed:abstractText
The reaction mechanism of the Pd-catalyzed benzyl/allyl coupling of benzyl chloride with allyltributylstannan, resulting in the dearomatization of the benzyl group, was studied using density functional theory calculations at the B3LYP level. The calculations indicate that the intermediate (eta(3)-benzyl)(eta(1)-allyl)Pd(PH(3)) is responsible for the formation of the kinetically favored dearomatic product. Reductive elimination of the dearomatic product from the intermediate occurs by coupling the C-3 terminus of the eta(1)-allyl ligand and the para-carbon of the eta(3)-benzyl ligand in (eta(3)-benzyl)(eta(1)-allyl)Pd(PH(3)). For comparison, various C-C coupling reaction pathways have also been examined.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
0002-7863
pubmed:author
pubmed:issnType
Print
pubmed:day
4
pubmed:volume
128
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
13010-6
pubmed:meshHeading
pubmed:year
2006
pubmed:articleTitle
DFT studies on the mechanism of allylative dearomatization catalyzed by palladium.
pubmed:affiliation
Department of Chemistry, Faculty of Science, Central Tehran Branch, Islamic Azad University, Felestin Square, Tehran, Iran.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't