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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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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Abstract 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.
AbstractList 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.
Author Huang, Genping
Zhang, Mei
Cao, Yang
Lang, Yanmin
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Snippet Density functional theory calculations were performed to investigate the iridium-catalysed intramolecular hydroalkenylation of 1,1-disubstituted alkenes. The...
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SubjectTerms Alkenes
Density functional theory
Iridium
Mathematical analysis
Reaction mechanisms
Selectivity
Title Mechanism and origins of the directing group-controlled endo- versus exo-selectivity of iridium-catalysed intramolecular hydroalkenylation of 1,1-disubstituted alkenes
URI https://www.ncbi.nlm.nih.gov/pubmed/29479630
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