Bifunctionality of Zn dust in Ullmann C–C cross-coupling by Ni/Pd dual catalysis: theoretical insight

Abstract

In Ni/Pd catalysed electrophilic Ullmann coupling reaction, Zn powder presents the bifunctionality of heterogeneous reducing agent and organic zinc promoting transmetalation. The metal halides MXn as additives are indispensable to...

Mechanistic study of NHC-catalyzed oxidative N vs. O chemoselective acylation of aldehydes with alkanolamines

“…In this present work, we selected the reaction between phenaldehyde ( R1 ) and trans -4-aminocyclohexanol ( R2 ) catalyzed by imidazolium-based NHC to generate amide product PR1 (Scheme 1) as the representative research system. The detailed reaction mechanisms were studied using density functional theory (DFT), which has been widely used in studies of organic 40–46 and enzymatic 47 reaction mechanisms.…”