In an article, author is Xu, Li-Ping, once mentioned the application of 128143-89-5, Computed Properties of C15H10ClN3, Name is 4′-Chloro-2,2′:6′,2”-terpyridine, molecular formula is C15H10ClN3, molecular weight is 267.713, MDL number is MFCD00191930, category is catalyst-ligand. Now introduce a scientific discovery about this category.
Reactivity and Selectivity Controlling Factors in the Pd/ Dialkylbiarylphosphine-Catalyzed C-C Cleavage/Cross-Coupling of an N-Fused Bicyclo alpha-Hydroxy-beta-Lactam
Density functional theory was employed in order to elucidate the mechanism and factors that lead to the observed regioselectivity in the dialkylbiarylphosphine (Phos)/Pd-catalyzed C-C cleavage/cross-coupling of an N-fused bicyclo alpha-hydroxy-beta-lactam, 1. We have identified that (a) a complex [(1)(Cs2CO3)]-PdL(PhBr) forms prior to a base-mediated oxidative addition; (b) Cs-carbonate (rather than a halide) deprotonates the alcohol substrate in the lowest energy pathway en route to Pd-alcoholate formation; (c) reactions using Phos ligands bearing OCF3 and OCF2H substituents on the B-ring are predicted to be selective toward proximal ring opening of 1; (d) steric repulsion between the bottom B-ring of the Phos ligand and the piperidine moiety of 1 controls the regioselectivity of the C-C cleavage followed by cross-coupling; and (e) the alpha- vs beta-selective functionalization of the piperidine moiety in 1 is influenced by the bulkiness of the R-2-substituent of the coupling partner. These studies will aid in the design of selective functionalizations of the piperidine moiety in 1.
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Reference:
Metal catalyst and ligand design,
,Ligand Template Strategies for Catalyst Encapsulation – NCBI