Mechanism and origins of the directing group-controlled endo- versus exo-selectivity of iridium-catalysed intramolecular hydroalkenylation of 1,1-disubstituted alkenes

Density functional theory calculations were performed to investigate the iridium-catalysed intramolecular hydroalkenylation of 1,1-disubstituted alkenes. The detailed reaction mechanism is established, and the important role of directing groups in determining the experimentally observed endo- versus...

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Bibliographic Details
Published inChemical communications (Cambridge, England) Vol. 54; no. 21; pp. 2678 - 2681
Main Authors Lang, Yanmin, Zhang, Mei, Cao, Yang, Huang, Genping
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry 2018
Subjects
Alkenes
Density functional theory
Iridium
Mathematical analysis
Reaction mechanisms
Selectivity
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Summary:Density functional theory calculations were performed to investigate the iridium-catalysed intramolecular hydroalkenylation of 1,1-disubstituted alkenes. The detailed reaction mechanism is established, and the important role of directing groups in determining the experimentally observed endo- versus exo-selectivity is well rationalized by our calculations.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
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ISSN:1359-7345
1364-548X
DOI:10.1039/c8cc00074c