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분자활성 촉매반응 연구단
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Mechanism of Palladium-Catalyzed C-N Coupling with 1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) as a Base

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Title
Mechanism of Palladium-Catalyzed C-N Coupling with 1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) as a Base
Author(s)
Seoung-Tae Kim; Bimal Pudasaini; Mu-Hyun Baik
Publication Date
2019-08
Journal
ACS CATALYSIS, v.9, no.8, pp.6851 - 6856
Publisher
AMER CHEMICAL SOC
Abstract
© 2019 American Chemical Society.The mechanism of the Buchwald-Hartwig amination assisted by the base 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations. Whereas the previous study indicates that the tight binding of DBU to the Pd(II) center could block the desired catalytic pathways, the recent work from Buchwald and co-workers demonstrates that the bulkier ligands, such as AlPhos, can overcome the catalyst deactivation by DBU and yield the C-N-coupled product at room temperature. The results show that the bulkier ligands sterically hinder DBU binding and enable the desired catalytic steps by improving the Pd-substrate coordination. This study confirms quantitatively and precisely how and at which step of the catalysis the steric demands engineered into the phosphine ligands improve the catalytic C-N coupling using an organic base
URI
https://pr.ibs.re.kr/handle/8788114/6445
ISSN
2155-5435
Appears in Collections:
Center for Catalytic Hydrocarbon Functionalizations(분자활성 촉매반응 연구단) > Journal Papers (저널논문)
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