Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 1,3-Bis(2,4,6-trimethylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene, is researched, Molecular C21H24N2, CAS is 141556-42-5, about Computational exploration of substrate and ligand effects in nickel-catalyzed C-Si bond carboxylation with CO2.Electric Literature of C21H24N2.
The substrate and ligand effects in nickel-catalyzed C-Si bond carboxylation with CO2 were investigated using d. functional theory (DFT) calculations Distortion/interaction anal. was used to thoroughly understand the origins of the selectivity in competing C(sp2)-Si and C(sp3)-Si bond cleavages and the reactivity of CO2 insertion when employing different cyclic organosilicon substrates and NHC ligands. The results reveal that the selectivity between C(sp2)-Si and C(sp3)-Si oxidative addition in substrates with different ring sizes is mostly determined by the interaction energy between catalysts and substrates. The deformabilities of substrates and nickelacycles are the major factors that determine the reactivity of CO2 insertion, which are derived from the substrate ring strain and the ligand steric hindrance, resp.
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Reference:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles