Mechanistic insights on Catalyzed CO2 Hydroboration by in situ Generated NHC-Borylsilylene

Research output: Conference PapersRGC 33 - Other conference paper

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Author(s)

  • Bi-Xiang Leong
  • Yuk-Chi Chan
  • Qing-Xin Bang
  • Cheuk-Wai So

Related Research Unit(s)

Detail(s)

Original languageEnglish
Publication statusPresented - 6 Nov 2021

Conference

Title28th Symposium on Chemistry Postgraduate Research in Hong Kong
LocationHong Kong Baptist University
PlaceChina
CityHong Kong
Period6 November 2021

Abstract

A novel unsymmetric NHC-disilyne complex was found to be capable of promoting CO2 hydroboration by pinacolborane (HBpin). The underlying mechanism was explored theoretically with density functional theory (DFT) calculations at the M06-2X/def2-TZVP//M06-2X/DGDZVP level of theory. Reaction pathways involving either the intact di-silicon compound or dissociated mono-silicon species have been considered. Among investigated pathways, a NHC-borylsilylene was found to be the most probable catalytic species. This NHC-borylsilylene was able to mediate HBpin activation and sequential reduction of CO2 down to MeOBpin. These results may provide mechanistic insights into low-oxidation state silicon catalysts used for CO2 and carbonyl reduction reactions and facilitate development of such catalysts in the future.

Citation Format(s)

Mechanistic insights on Catalyzed CO2 Hydroboration by in situ Generated NHC-Borylsilylene. / Lam, Zachary; Leong, Bi-Xiang; Chan, Yuk-Chi et al.
2021. 28th Symposium on Chemistry Postgraduate Research in Hong Kong, Hong Kong, China.

Research output: Conference PapersRGC 33 - Other conference paper