Source:http://linkedlifedata.com/resource/pubmed/id/17711271
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
38
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| pubmed:dateCreated |
2007-9-20
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| pubmed:abstractText |
The gallium chloride (GaCl(3))-catalyzed ring-closing metathesis reaction mechanism of N-2,3-butadienyl-2-propynyl-1-amine has been studied at the Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional (B3LYP)/6-31G(d), B3LYP/6-31+G(d,p), B3LYP/6-311++G(d,p)//B3LYP/ 6-31G(d) and the second-order Møller-Plesset perturbation (MP2)/6-311++G(d,p)//B3LYP/6-31+G(d,p) levels. It was found that the final metathesis product can be yielded via a three-membered or four-membered ring mechanism. The three-membered ring pathway is favorable due to its low energy barrier at the rate determining step. The whole reaction is stepwise and strongly exothermic.
|
| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Sep
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| pubmed:issn |
1089-5639
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
27
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| pubmed:volume |
111
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| pubmed:owner |
NLM
|
| pubmed:authorsComplete |
Y
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| pubmed:pagination |
9387-92
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| pubmed:year |
2007
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| pubmed:articleTitle |
Theoretical investigation on the GaCl3-catalyzed ring-closing metathesis reaction of N-2,3-butadienyl-2-propynyl-1-amine: three-membered ring versus four-membered ring mechanism.
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| pubmed:affiliation |
Department of Chemistry, Sichuan University, Chengdu 610064, China.
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| pubmed:publicationType |
Journal Article
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