Density functional theory (DFT) is used to study the bis-silylation of alkynes catalyzed by a transition metal nickel–organic complex; the active catalyst, the organic ligand, the reaction mechanism, and rate-determining step are discussed in this paper.
Bimetallic platinum-copper alloy nanoparticles is a highly active catalyst for the oxidation of 5-hydroxymethylfurfural (HMF) to 2,5-furandicarboxylic acid (FDCA) under base-free conditions, with a high turnover frequency up to 135...
Ag(0) nanoparticles were immobilized on various pyridine salt, imidazole salt and quaternary ammonium functionalized polyacrylonitrile fibers (PANFs) to prepare Ag(0)-immobilized fiber catalysts.
In this work, we study the trans influence of boryl ligands and other commonly used non-boryl ligands in order to search for a more active catalyst than the ruthenium dihydride complex Ru(PNP)(CO)H2 for the hydrogenation of CO2. The theoretical calculation results show that only the B ligands exhibit a stronger trans influence than the hydride ligand and are along increasing order of trans influence as follows: –H < –BBr2 < –BCl2 ≈ –B(OCH)2 < –Bcat < –B(OCH2)2 ≈ –B(OH)2 < –Bpin < –B(NHCH2)2 < –B(OCH3)2 < –B(CH3)2 < –BH2. The computed activation free energy for the direct hydride addition to CO2 and the NBO analysis of the property of the Ru–H bond indicate that the activity of the hydride can be enhanced by the strong trans influence of the B ligands through the change in the Ru–H bond property. The function of the strong trans influence of B ligands is to decrease the d orbital component of Ru in the Ru–H bond. The design of a more active catalyst than the Ru(PNP)(CO)H2 complex is possible.
A π–Cu(II)−π Complex as an Extremely Active Catalyst for Enantioselective α-Halogenation of N-Acyl-3,5-dimethylpyrazoles