Application of 894086-00-1. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 5-(di-tert-Butylphosphino)-1′,3′,5′-triphenyl-1’H-1,4′-bipyrazole, is researched, Molecular C32H35N4P, CAS is 894086-00-1, about Univariate classification of phosphine ligation state and reactivity in cross-coupling catalysis.
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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