BROWSE

Related Scientist

Researcher

Christopher W Bielawski
다차원 탄소재료 연구단
more info

Computational Investigations of the Effects of N-Heterocyclic Carbene Ligands on the Mechanism, Reactivity, and Regioselectivity of Rh-Catalyzed Hydroborations

Cited 0 time in webofscience Cited 0 time in scopus
37 Viewed 9 Downloaded
Title
Computational Investigations of the Effects of N-Heterocyclic Carbene Ligands on the Mechanism, Reactivity, and Regioselectivity of Rh-Catalyzed Hydroborations
Author(s)
Shao H.; Wang Y.; Christopher W. Bielawski; Liu P.
Publication Date
2020-03
Journal
ACS CATALYSIS, v.10, no.6, pp.3820 - 3827
Publisher
AMER CHEMICAL SOC
Abstract
Copyright © 2020 American Chemical Society.Density functional theory calculations were performed to study the effects of N-heterocyclic carbene (NHC) ligands on the Rh-catalyzed hydroboration of styrene and to identify factors controlling reactivity and regioselectivity. Our computational mechanistic investigations revealed that branched and linear hydroboration products are formed via mechanisms that involve the migratory insertions of styrene into Rh - H and Rh - B bonds, respectively. Such reaction mechanisms are fundamentally different from those calculated for hydroborations catalyzed by Rh-phosphine complexes in which the styrene prefers to insert into the Rh - H bond regardless if the linear or branched product is formed. The calculated steric and electronic effects exhibited by the NHC ligands on the corresponding reaction rates and regioselective outcomes revealed that stronger electron-donor ligands promote reactivity, and the steric bulk of the NHC ligands effectively controll the regioselectivity of the hydroboration reaction. Generally, bulkier NHC ligands favor the formation of linear products and less sterically demanding NHC ligands favor the formation of branched products.
URI
https://pr.ibs.re.kr/handle/8788114/7163
ISSN
2155-5435
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > Journal Papers (저널논문)
Files in This Item:
06 acscatal.pdfDownload

qrcode

  • facebook

    twitter

  • Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
해당 아이템을 이메일로 공유하기 원하시면 인증을 거치시기 바랍니다.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Browse