Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 894086-00-1, is researched, Molecular C32H35N4P, about Univariate classification of phosphine ligation state and reactivity in cross-coupling catalysis, the main research direction is palladium nickel phosphine complex catalyst Suzuki coupling Heck arylation.Application In Synthesis of 5-(di-tert-Butylphosphino)-1′,3′,5′-triphenyl-1’H-1,4′-bipyrazole.
Statistical anal. of reaction data with mol. descriptors can enable chemists to identify reactivity cliffs that result from a mechanistic dependence on a specific structural feature. In this study, we develop a broadly applicable and quant. classification workflow that identifies reactivity cliffs in eleven Ni- and Pd-catalyzed cross-coupling datasets employing monodentate phosphine ligands. A unique ligand steric descriptor, %Vbur (min), is found to divide these datasets into active and inactive regions at a similar threshold value. Organometallic studies demonstrate that this threshold corresponds to the binary outcome of bisligated vs. monoligated metal and that %Vbur (min) is a phys. meaningful and predictive representation of ligand structure in catalysis. Taken together, we expect that this strategy will be of broad value in mechanistic investigation of structure-reactivity relationships, while providing a means to rationally partition datasets for data-driven modeling. Minimal buried volume of the phosphine ligands was correlated with the stoichiometry of nickel and palladium complexes and catalytic activity in Suzuki, Heck and Buchwald amination reactions. Chemists often use statistical anal. of reaction data with mol. descriptors to identify structure-reactivity relationships, which can enable prediction and mechanistic understanding. In this study, we developed a broadly applicable and quant. classification workflow that identifies reactivity cliffs in 11 Ni- and Pd-catalyzed cross-coupling datasets using monodentate phosphine ligands. A distinctive ligand steric descriptor, min. percent buried volume [%Vbur (min)], is found to divide these datasets into active and inactive regions at a similar threshold value. Organometallic studies demonstrate that this threshold corresponds to the binary outcome of bisligated vs. monoligated metal and that %Vbur (min) is a phys. meaningful and predictive representation of ligand structure in catalysis.
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