The reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric C–C bond formation

We use first principles quantum mechanics (density functional theory) to report a detailed reaction mechanism of the asymmetric Tsuji allylation involving prochiral nucleophiles and non-prochiral allyl fragments, which is consistent with experimental findings. The observed enantioselectivity is best...

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Main Authors: Keith, John A., Behenna, Douglas C., Sherden, Nathaniel, Mohr, Justin T., Ma, Sandy, Marinescu, Smaranda C., Nielsen, Robert J., Oxgaard, Jonas, Stoltz, Brian M., Goddard, William A.
Formáid: Artigo
Teanga:Inglês
Foilsithe: 2012
Ábhair:
Article
Rochtain Ar Líne:https://ncbi.nlm.nih.gov/pmc/articles/PMC3537505/
https://ncbi.nlm.nih.gov/pubmed/23102088
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja306860n
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